N-[(1R,3R)-3-aminocyclopentyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 344082
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C17H23N3O/c1-9-4-5-10(2)15-14(9)11(3)16(20-15)17(21)19-13-7-6-12(18)8-13/h4-5,12-13,20H,6-8,18H2,1-3H3,(H,19,21)/t12-,13-/m1/s1
• InChIKey: LZEBUXAJFRNYRR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.234577
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.6238809
• LogD (pH = 7.4): -0.07474081
• Log P: 2.394897
• 摩尔折射率: 85.8173 cm^3
• 极化性: 33.691315 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: 2.99
• LOG S: -3.83
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2