N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 574698
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C16H21N3O2/c1-8-4-9(2)14-11(5-8)10(3)15(19-14)16(21)18-12-6-17-7-13(12)20/h4-5,12-13,17,19-20H,6-7H2,1-3H3,(H,18,21)/t12-,13-/m1/s1
• InChIKey: RPAOAGODXZXMMN-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83144
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.6950071
• LogD (pH = 7.4): -0.74121624
• Log P: 1.5000932
• 摩尔折射率: 82.5088 cm^3
• 极化性: 32.4454 Å^3
• 极化表面积: 77.15 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: 3
• 质子供体: 4
• Log P: 1.91
• LOG S: -2.93
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2