(2S,4R)-4-amino-N-ethyl-1-({2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 855306
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1cc(=O)n2c3c1cccc3CCC2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc(=O)n2c3c1cccc3CCC2)N
• InChI: InChI=1S/C20H26N4O2/c1-2-22-20(26)17-10-15(21)12-23(17)11-14-9-18(25)24-8-4-6-13-5-3-7-16(14)19(13)24/h3,5,7,9,15,17H,2,4,6,8,10-12,21H2,1H3,(H,22,26)/t15-,17+/m1/s1
• InChIKey: YXAHFELAPCNNEN-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-({2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-({2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[(5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.348948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.802357
• LogD (pH = 7.4): -1.6530697
• Log P: 0.28773463
• 摩尔折射率: 101.903 cm^3
• 极化性: 39.206886 Å^3
• 极化表面积: 78.67 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: 0.73
• LOG S: -2.41
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4