N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase编号: 638372
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: [nH]1c(c(c2c1ccc(C(=O)N[C@@H]1[C@H](c3c(C1)cccc3)N)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C20H21N3O/c1-11-12(2)22-17-8-7-14(9-16(11)17)20(24)23-18-10-13-5-3-4-6-15(13)19(18)21/h3-9,18-19,22H,10,21H2,1-2H3,(H,23,24)/t18-,19-/m0/s1
• InChIKey: PDGQVHOBUIJPGL-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,3-dimethyl-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.041225
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.12954536
• LogD (pH = 7.4): 1.6121964
• Log P: 2.9462187
• 摩尔折射率: 96.5229 cm^3
• 极化性: 37.847626 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.76
• LOG S: -3.89
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2