N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 699206
• 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)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1)Cc1nc(ccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(n1)C)NC(=O)c1cccn1C
• InChI: InChI=1S/C20H27N5O2/c1-4-21-19(26)18-11-16(23-20(27)17-9-6-10-24(17)3)13-25(18)12-15-8-5-7-14(2)22-15/h5-10,16,18H,4,11-13H2,1-3H3,(H,21,26)(H,23,27)/t16-,18-/m0/s1
• InChIKey: UAVVOTIFVQXIMO-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(6-methylpyridin-2-yl)methyl]-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.207985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.048098426
• LogD (pH = 7.4): 0.41376868
• Log P: 0.4210936
• 摩尔折射率: 103.9742 cm^3
• 极化性: 39.837185 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.13
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6