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

• ChemBase编号: 426252
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ccncc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C30H30N4O3/c1-20(35)32-27-23-7-3-4-8-24(23)30(28(27)37-19-21-10-14-31-15-11-21)12-16-34(17-13-30)29(36)26-18-22-6-2-5-9-25(22)33-26/h2-11,14-15,18,27-28,33H,12-13,16-17,19H2,1H3,(H,32,35)/t27-,28+/m1/s1
• InChIKey: AQYDJYOAWARANF-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2778425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5185902
• LogD (pH = 7.4): 2.621482
• Log P: 2.623018
• 摩尔折射率: 141.4247 cm^3
• 极化性: 55.513855 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.37
• LOG S: -6.27
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5