(3R,4S)-4-propyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 732869
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C19H27N3O/c1-5-6-14-9-22(10-16(14)20)19(23)18-13(4)15-8-11(2)7-12(3)17(15)21-18/h7-8,14,16,21H,5-6,9-10,20H2,1-4H3/t14-,16-/m0/s1
• InChIKey: ABQBVVJGPPFGFO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-propyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-propyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-propyl-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.05461
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.37001574
• LogD (pH = 7.4): 1.3680514
• Log P: 3.3499446
• 摩尔折射率: 95.1522 cm^3
• 极化性: 37.382584 Å^3
• 极化表面积: 62.12 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: 2
• Log P: 2.15
• LOG S: -3.32
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 3