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

• ChemBase编号: 318140
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)[nH]cc3)cccc2
• InChI: InChI=1S/C31H31N3O3/c1-37-29-28(33-27(35)19-21-7-3-2-4-8-21)24-9-5-6-10-25(24)31(29)14-17-34(18-15-31)30(36)23-12-11-22-13-16-32-26(22)20-23/h2-13,16,20,28-29,32H,14-15,17-19H2,1H3,(H,33,35)/t28-,29+/m1/s1
• InChIKey: FNBXQCFRHFVLPI-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.171927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0305557
• LogD (pH = 7.4): 4.0305552
• Log P: 4.0305557
• 摩尔折射率: 143.8134 cm^3
• 极化性: 56.4265 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: 3.51
• LOG S: -7.34
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4