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

• ChemBase编号: 424848
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: C1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)C)OCc3ccncc3)CC2)(CC1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C31H33N3O3/c1-22(35)33-27-25-9-5-6-10-26(25)31(28(27)37-21-23-11-17-32-18-12-23)15-19-34(20-16-31)29(36)30(13-14-30)24-7-3-2-4-8-24/h2-12,17-18,27-28H,13-16,19-21H2,1H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: VQXWKFDVQIUFEA-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1755705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1152673
• LogD (pH = 7.4): 3.2181633
• Log P: 3.2196949
• 摩尔折射率: 141.7854 cm^3
• 极化性: 55.31058 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: 4.23
• LOG S: -5.46
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6