(2S,4S)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-amino-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 466032
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(C)[nH]c(c1C)C(=O)C)N)CC
• InChI: InChI=1S/C18H28N4O3/c1-6-21(7-2)17(24)14-8-13(19)9-22(14)18(25)15-10(3)16(12(5)23)20-11(15)4/h13-14,20H,6-9,19H2,1-5H3/t13-,14-/m0/s1
• InChIKey: WSIRBWCKJMRRCS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-amino-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-amino-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-amino-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.443551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1561203
• LogD (pH = 7.4): -1.8130836
• Log P: -0.26306322
• 摩尔折射率: 97.6189 cm^3
• 极化性: 36.749123 Å^3
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.61
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 5