N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 769102
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)c1cc2n(ccc2cc1)C
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1ccc3c(c1)n(C)cc3)cccc2
• InChI: InChI=1S/C19H18N2O2/c1-21-9-8-12-6-7-14(10-16(12)21)19(23)20-18-15-5-3-2-4-13(15)11-17(18)22/h2-10,17-18,22H,11H2,1H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: YJKFKUHRSKGWRA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methylindole-6-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.31109
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.563794
• LogD (pH = 7.4): 2.563794
• Log P: 2.563794
• 摩尔折射率: 89.5712 cm^3
• 极化性: 35.14667 Å^3
• 极化表面积: 54.26 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: 2
• Log P: 2.22
• LOG S: -3.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2