(2S)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 492023
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1[C@H](CO)CCC1)c(c2)N(C)C)C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C17H25N5O3/c1-19(2)13-9-15-14(20(3)17(25)21(15)4)8-12(13)18-16(24)22-7-5-6-11(22)10-23/h8-9,11,23H,5-7,10H2,1-4H3,(H,18,24)/t11-/m0/s1
• InChIKey: MQHKXPAJVQZWNH-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.95496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4700855
• LogD (pH = 7.4): 0.470426
• Log P: 0.4704315
• 摩尔折射率: 97.4918 cm^3
• 极化性: 35.587807 Å^3
• 极化表面积: 79.36 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: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.11
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 3