(1R,5S,6R)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-[2-(1H-imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 601960
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCn1cncc1)CN(C2)Cc1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCCn1cncc1)O)C
• InChI: InChI=1S/C19H25N5O3/c1-12-18(26)14(13(10-25)6-22-12)7-24-8-15-16(9-24)17(15)19(27)21-3-5-23-4-2-20-11-23/h2,4,6,11,15-17,25-26H,3,5,7-10H2,1H3,(H,21,27)/t15-,16+,17+
• InChIKey: DJPQWASYRFNTDR-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-[2-(1H-imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-[2-(imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-[2-(1H-imidazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.195864
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.016234
• LogD (pH = 7.4): -2.8614833
• Log P: -2.3419497
• 摩尔折射率: 100.8124 cm^3
• 极化性: 38.546883 Å^3
• 极化表面积: 103.51 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: -1.99
• LOG S: -1.52
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 7