(2S)-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 767111
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@H](C(=O)N)CCC1)c2)N1CCOCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-21-14-5-4-12(17(25)23-6-2-3-15(23)16(19)24)11-13(14)20-18(21)22-7-9-26-10-8-22/h4-5,11,15H,2-3,6-10H2,1H3,(H2,19,24)/t15-/m0/s1
• InChIKey: WAUREABXOORAJE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.437371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49384785
• LogD (pH = 7.4): 0.6414765
• Log P: 0.6437603
• 摩尔折射率: 96.9065 cm^3
• 极化性: 37.410133 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.77
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3