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

• ChemBase编号: 591449
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n(ccc2)C)C1)CC1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC1CCCC1)NC(=O)c1cccn1C)CC
• InChI: InChI=1S/C21H34N4O2/c1-4-24(5-2)21(27)19-13-17(15-25(19)14-16-9-6-7-10-16)22-20(26)18-11-8-12-23(18)3/h8,11-12,16-17,19H,4-7,9-10,13-15H2,1-3H3,(H,22,26)/t17-,19+/m1/s1
• InChIKey: DWIWCWHFXOBMKD-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6414961
• LogD (pH = 7.4): 1.1319332
• Log P: 1.9516495
• 摩尔折射率: 108.2385 cm^3
• 极化性: 41.536247 Å^3
• 极化表面积: 57.58 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: 2.58
• LOG S: -4.13
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 7