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

• ChemBase编号: 566734
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C29H33N3O3/c1-19(33)31-26-23-4-2-3-5-25(23)29(27(26)35-18-20-8-12-30-13-9-20)10-14-32(15-11-29)28(34)24-17-21-6-7-22(24)16-21/h2-9,12-13,21-22,24,26-27H,10-11,14-18H2,1H3,(H,31,33)/t21-,22+,24+,26-,27+/m1/s1
• InChIKey: ZNUMUMZHORCWFO-XTWAOLOISA-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-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.154068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0629747
• LogD (pH = 7.4): 2.1658728
• Log P: 2.1674047
• 摩尔折射率: 134.803 cm^3
• 极化性: 52.11225 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -5.05
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5