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

• ChemBase编号: 679671
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)NC(=O)c1ccc[nH]1)CC
• InChI: InChI=1S/C20H27N5O2/c1-3-24(4-2)20(27)18-11-16(23-19(26)17-8-6-10-22-17)14-25(18)13-15-7-5-9-21-12-15/h5-10,12,16,18,22H,3-4,11,13-14H2,1-2H3,(H,23,26)/t16-,18+/m1/s1
• InChIKey: QIMJSCMLLSSGQO-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(pyridin-3-ylmethyl)-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.791445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4581638
• LogD (pH = 7.4): 0.51564753
• Log P: 0.56505954
• 摩尔折射率: 104.6535 cm^3
• 极化性: 39.99221 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -2.18
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7