N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 570641
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2nc(c[nH]2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccn1C)NC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H24N6O3/c1-4-19-16(25)14-8-12(22-17(26)15-20-9-11(2)21-15)10-24(14)18(27)13-6-5-7-23(13)3/h5-7,9,12,14H,4,8,10H2,1-3H3,(H,19,25)(H,20,21)(H,22,26)/t12-,14-/m0/s1
• InChIKey: HVBFLCPPDNORDZ-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.277116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.82892275
• LogD (pH = 7.4): -0.8271151
• Log P: -0.8270353
• 摩尔折射率: 99.4144 cm^3
• 极化性: 37.11434 Å^3
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -2.11
• LOG S: -1.42
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5