N-[(2R,3R)-2-(benzyloxy)-1'-(1H-indole-6-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 431755
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C31H31N3O3/c1-21(35)33-28-25-9-5-6-10-26(25)31(29(28)37-20-22-7-3-2-4-8-22)14-17-34(18-15-31)30(36)24-12-11-23-13-16-32-27(23)19-24/h2-13,16,19,28-29,32H,14-15,17-18,20H2,1H3,(H,33,35)/t28-,29+/m1/s1
• InChIKey: RDJWZFSMCRBPEA-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(benzyloxy)-1'-(1H-indole-6-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-2-(benzyloxy)-1'-(1H-indole-6-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-2-(benzyloxy)-1'-(1H-indol-6-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.3544035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.920689
• LogD (pH = 7.4): 3.9206889
• Log P: 3.9206893
• 摩尔折射率: 143.7041 cm^3
• 极化性: 56.423763 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -6.84
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5