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

• ChemBase编号: 496139
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: c1(nc(c[nH]1)C)C(=O)N[C@H]1C[C@H](N(C1)CCN1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCN1CCOCC1)NC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H30N6O3/c1-3-19-17(25)15-10-14(22-18(26)16-20-11-13(2)21-16)12-24(15)5-4-23-6-8-27-9-7-23/h11,14-15H,3-10,12H2,1-2H3,(H,19,25)(H,20,21)(H,22,26)/t14-,15-/m0/s1
• InChIKey: DPROZKKGNKFNBQ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.277197
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9070253
• LogD (pH = 7.4): -1.4966986
• Log P: -1.3315213
• 摩尔折射率: 102.0333 cm^3
• 极化性: 39.24083 Å^3
• 极化表面积: 102.59 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: 6
• 质子供体: 3
• Log P: -0.91
• LOG S: -2.49
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 7