N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 790291
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@@H]1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCC[C@@H]1NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C17H22N2O3/c1-19-15-7-6-13(22-2)8-12(15)9-16(19)17(21)18-14-5-3-4-11(14)10-20/h6-9,11,14,20H,3-5,10H2,1-2H3,(H,18,21)/t11-,14-/m0/s1
• InChIKey: GNIQKTZQGWQQGJ-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(1S*,2R*)-2-(hydroxymethyl)cyclopentyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.334308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4568827
• LogD (pH = 7.4): 1.4568828
• Log P: 1.456883
• 摩尔折射率: 85.0717 cm^3
• 极化性: 33.584755 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.27
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4