(2S,4R)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 726610
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC
• Canonical SMILES: CCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1cccn1C1CC1)C(=O)N(CC)CC
• InChI: InChI=1S/C20H30N4O3/c1-4-18(25)21-14-12-17(19(26)22(5-2)6-3)24(13-14)20(27)16-8-7-11-23(16)15-9-10-15/h7-8,11,14-15,17H,4-6,9-10,12-13H2,1-3H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: UEFDBNMZXKTIBP-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1-cyclopropylpyrrole-2-carbonyl)-N,N-diethyl-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4R)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-N,N-diethyl-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.618877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6749295
• LogD (pH = 7.4): 0.6749296
• Log P: 0.6749296
• 摩尔折射率: 103.2038 cm^3
• 极化性: 39.407173 Å^3
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.35
• LOG S: -2.09
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7