N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 507223
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: C1(C(C1C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)CC)OCc2cnccc2)CC1)(C)C)(C)C
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C30H39N3O3/c1-6-23(34)32-24-21-11-7-8-12-22(21)30(26(24)36-19-20-10-9-15-31-18-20)13-16-33(17-14-30)27(35)25-28(2,3)29(25,4)5/h7-12,15,18,24-26H,6,13-14,16-17,19H2,1-5H3,(H,32,34)/t24-,26+/m1/s1
• InChIKey: XEGZURVGFZJIJU-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-(3-pyridinylmethoxy)-1'-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.9732065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3443952
• LogD (pH = 7.4): 3.4037185
• Log P: 3.4045448
• 摩尔折射率: 139.8637 cm^3
• 极化性: 54.924797 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: 3.63
• LOG S: -6.0
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5