N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 634537
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H24N2O2/c1-21-17-9-7-14(23-2)10-13(17)11-18(21)19(22)20-16-8-6-12-4-3-5-15(12)16/h7,9-12,15-16H,3-6,8H2,1-2H3,(H,20,22)/t12-,15-,16-/m0/s1
• InChIKey: DLOCQAHERKSBSF-RCBQFDQVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.07233
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1198666
• LogD (pH = 7.4): 3.1198666
• Log P: 3.1198666
• 摩尔折射率: 90.5892 cm^3
• 极化性: 35.930058 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.22
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 3