(2S,4R)-4-cyclobutaneamido-N,N-diethyl-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 404361
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2CCC2)C1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cccn1C)NC(=O)C1CCC1)CC
• InChI: InChI=1S/C20H30N4O3/c1-4-23(5-2)19(26)17-12-15(21-18(25)14-8-6-9-14)13-24(17)20(27)16-10-7-11-22(16)3/h7,10-11,14-15,17H,4-6,8-9,12-13H2,1-3H3,(H,21,25)/t15-,17+/m1/s1
• InChIKey: HNIZHGLDLIYLTL-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclobutaneamido-N,N-diethyl-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclobutaneamido-N,N-diethyl-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclobutylcarbonyl)amino]-N,N-diethyl-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.5630245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73319393
• LogD (pH = 7.4): 0.7331941
• Log P: 0.7331941
• 摩尔折射率: 103.3659 cm^3
• 极化性: 39.4077 Å^3
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.21
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6