(2R,3R)-3-amino-1'-(1-methyl-1H-indole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 846324
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H25N3O2/c1-25-14-17(15-6-3-5-9-19(15)25)22(28)26-12-10-23(11-13-26)18-8-4-2-7-16(18)20(24)21(23)27/h2-9,14,20-21,27H,10-13,24H2,1H3/t20-,21+/m1/s1
• InChIKey: SVJONYPUIILYSM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(1-methyl-1H-indole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(1-methylindole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(1-methyl-1H-indol-3-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97360545
• LogD (pH = 7.4): 0.25806147
• Log P: 1.9579191
• 摩尔折射率: 109.7932 cm^3
• 极化性: 43.318695 Å^3
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.14
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 1