(1R,5S,6R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-N-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 569590
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ncc[nH]1)CN(C2)Cc1cnc(nc1)c1occc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)c1ccco1)NCc1ncc[nH]1
• InChI: InChI=1S/C19H20N6O2/c26-19(24-8-16-20-3-4-21-16)17-13-10-25(11-14(13)17)9-12-6-22-18(23-7-12)15-2-1-5-27-15/h1-7,13-14,17H,8-11H2,(H,20,21)(H,24,26)/t13-,14+,17+
• InChIKey: DYYBKFMXENCPRT-HALDLXJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-N-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-N-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-{[2-(2-furyl)pyrimidin-5-yl]methyl}-N-(1H-imidazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.498242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2019408
• LogD (pH = 7.4): -0.7759482
• Log P: 0.07450367
• 摩尔折射率: 109.0012 cm^3
• 极化性: 38.123425 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.06
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 6