1-cyclopropyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 409104
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)ccc1)C1CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccn1C1CC1)CC
• InChI: InChI=1S/C18H28N4O2/c1-4-21(5-2)18(24)16-11-13(12-20(16)3)19-17(23)15-7-6-10-22(15)14-8-9-14/h6-7,10,13-14,16H,4-5,8-9,11-12H2,1-3H3,(H,19,23)/t13-,16+/m1/s1
• InChIKey: CUUJVEVEKQHVMN-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-2-carboxamide
• 别名: (4R)-4-{[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.801645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7121714
• LogD (pH = 7.4): 0.61611384
• Log P: 0.7474994
• 摩尔折射率: 94.3057 cm^3
• 极化性: 36.017895 Å^3
• 极化表面积: 57.58 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: -0.32
• LOG S: -2.66
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6