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

• ChemBase编号: 349563
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)C1(C)CCCCC1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C30H39N3O3/c1-3-25(34)32-26-23-11-5-6-12-24(23)30(27(26)36-21-22-10-9-17-31-20-22)15-18-33(19-16-30)28(35)29(2)13-7-4-8-14-29/h5-6,9-12,17,20,26-27H,3-4,7-8,13-16,18-19,21H2,1-2H3,(H,32,34)/t26-,27+/m1/s1
• InChIKey: NQJRZLKWEZAROG-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.189991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.05998
• LogD (pH = 7.4): 4.1193066
• Log P: 4.120133
• 摩尔折射率: 140.1203 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: 3.23
• LOG S: -5.82
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5