(2S,4S)-4-amino-1-[(8-chloroquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 422483
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(n1)c(Cl)ccc2)N
• InChI: InChI=1S/C17H21ClN4O/c1-2-20-17(23)15-8-12(19)9-22(15)10-13-7-6-11-4-3-5-14(18)16(11)21-13/h3-7,12,15H,2,8-10,19H2,1H3,(H,20,23)/t12-,15-/m0/s1
• InChIKey: JBDDXINPXOSOAF-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(8-chloroquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(8-chloroquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(8-chloroquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.800071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6064621
• LogD (pH = 7.4): -0.56411225
• Log P: 1.3725128
• 摩尔折射率: 90.6184 cm^3
• 极化性: 37.09284 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.1
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4