(2S,4S)-4-amino-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 683296
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C17H28N4O2/c1-6-20-11(4)7-14(12(20)5)17(23)21-9-13(18)8-15(21)16(22)19-10(2)3/h7,10,13,15H,6,8-9,18H2,1-5H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: KHIJQIOHLRQFST-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.566064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.577638
• LogD (pH = 7.4): -1.3755747
• Log P: 0.36200312
• 摩尔折射率: 91.8659 cm^3
• 极化性: 34.749443 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: -0.42
• LOG S: -2.49
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4