2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,N,1-trimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 631695
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(C)C
• InChI: InChI=1S/C15H20N4O2/c1-17(2)14(21)10-4-5-13-12(8-10)16-15(18(13)3)19-7-6-11(20)9-19/h4-5,8,11,20H,6-7,9H2,1-3H3/t11-/m0/s1
• InChIKey: YEKYACPQNKDGKX-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,N,1-trimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,N,1-trimethyl-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N,N,1-trimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6738805
• LogD (pH = 7.4): 0.82913905
• Log P: 0.8315662
• 摩尔折射率: 81.4978 cm^3
• 极化性: 31.311699 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.0
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2