N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 459156
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C30H35N3O3/c1-2-26(34)32-27-23-7-3-4-8-25(23)30(28(27)36-19-21-6-5-13-31-18-21)11-14-33(15-12-30)29(35)24-17-20-9-10-22(24)16-20/h3-10,13,18,20,22,24,27-28H,2,11-12,14-17,19H2,1H3,(H,32,34)/t20-,22+,24+,27-,28+/m1/s1
• InChIKey: MPRJBLOOUZUPGT-GHTLBNGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.113998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8077908
• LogD (pH = 7.4): 2.8671143
• Log P: 2.8679404
• 摩尔折射率: 139.4299 cm^3
• 极化性: 53.95448 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.69
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5