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

• ChemBase编号: 317227
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ccccc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C30H30N4O3/c1-20(35)31-26-22-11-5-7-13-24(22)30(28(26)37-19-21-9-3-2-4-10-21)15-17-34(18-16-30)29(36)27-23-12-6-8-14-25(23)32-33-27/h2-14,26,28H,15-19H2,1H3,(H,31,35)(H,32,33)/t26-,28+/m1/s1
• InChIKey: NOLZANKMZLZUCN-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(benzyloxy)-1'-(1H-indazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-2-(benzyloxy)-1'-(1H-indazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-2-(benzyloxy)-1'-(1H-indazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.19837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5308306
• LogD (pH = 7.4): 3.5301661
• Log P: 3.5308394
• 摩尔折射率: 142.2607 cm^3
• 极化性: 55.529163 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: 3.59
• LOG S: -6.89
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5