(2S)-N-ethyl-1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 652139
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C20H25N3O2/c1-2-21-20(25)18-7-4-8-23(18)12-16-10-15-9-13-5-3-6-14(13)11-17(15)22-19(16)24/h9-11,18H,2-8,12H2,1H3,(H,21,25)(H,22,24)/t18-/m0/s1
• InChIKey: ZBIZCVVHWACWQE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-ethyl-1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-ethyl-1-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)pyrrolidine-2-carboxamide
• 别名: N-ethyl-1-[(2-oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.810935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19591133
• LogD (pH = 7.4): 1.8755792
• Log P: 2.2976322
• 摩尔折射率: 100.8574 cm^3
• 极化性: 37.52729 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.69
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4