(2S,4R)-4-amino-N-ethyl-1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 740974
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2cc(c(n3cccc3)cc2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1)C)n1cccc1)N
• InChI: InChI=1S/C19H24N4O2/c1-3-21-18(24)17-11-15(20)12-23(17)19(25)14-6-7-16(13(2)10-14)22-8-4-5-9-22/h4-10,15,17H,3,11-12,20H2,1-2H3,(H,21,24)/t15-,17+/m1/s1
• InChIKey: CAKGZVHSGVZOAV-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[3-methyl-4-(pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.475228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5787636
• LogD (pH = 7.4): -0.37670076
• Log P: 1.3608773
• 摩尔折射率: 107.5372 cm^3
• 极化性: 37.800034 Å^3
• 极化表面积: 80.36 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: 0.11
• LOG S: -3.09
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4