(3S)-1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 521568
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)C
• InChI: InChI=1S/C21H22ClN3O/c1-24(2)16-10-11-25(13-16)21(26)20-19(14-6-4-3-5-7-14)17-12-15(22)8-9-18(17)23-20/h3-9,12,16,23H,10-11,13H2,1-2H3/t16-/m0/s1
• InChIKey: FUGXHSRTBMFZRR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S)-1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S)-1-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 12.278153
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.41193512
• LogD (pH = 7.4): 2.0822706
• Log P: 3.5081177
• 摩尔折射率: 106.4205 cm^3
• 极化性: 43.081524 Å^3
• 极化表面积: 39.34 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: 1.88
• LOG S: -3.49
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3