N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 358747
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n(ccc2)C)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1cccn1C)CC
• InChI: InChI=1S/C20H32N4O2/c1-4-23(5-2)20(26)18-13-15(14-24(18)16-9-6-7-10-16)21-19(25)17-11-8-12-22(17)3/h8,11-12,15-16,18H,4-7,9-10,13-14H2,1-3H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: NVHRNQJOOWZVLC-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.737355
• LogD (pH = 7.4): 1.013322
• Log P: 1.6366367
• 摩尔折射率: 103.5077 cm^3
• 极化性: 39.69634 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: 2.04
• LOG S: -3.57
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6