(2S,4R)-4-amino-N-ethyl-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 491227
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c2c(cncc2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1ccnc2)N
• InChI: InChI=1S/C17H22N4O/c1-2-20-17(22)16-8-14(18)11-21(16)10-13-5-3-4-12-9-19-7-6-15(12)13/h3-7,9,14,16H,2,8,10-11,18H2,1H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: OEXDBNMNZCGFMF-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-(isoquinolin-5-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.592591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1112814
• LogD (pH = 7.4): -1.6560204
• Log P: 0.30114597
• 摩尔折射率: 86.7078 cm^3
• 极化性: 35.229824 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: 0.74
• LOG S: -2.01
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4