2-(1H-1,2,4-triazol-1-ylmethyl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol

• ChemBase编号: 341199
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)c2c(nc(nc2)Cn2ncnc2)O)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H24N6O2/c1-17(2)4-12-5-18(3,8-17)9-24(12)16(26)13-6-20-14(22-15(13)25)7-23-11-19-10-21-23/h6,10-12H,4-5,7-9H2,1-3H3,(H,20,22,25)/t12-,18-/m1/s1
• InChIKey: HOLZDUOTVLKNCR-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,4-triazol-1-ylmethyl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(1,2,4-triazol-1-ylmethyl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
• 别名: 2-(1H-1,2,4-triazol-1-ylmethyl)-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.768704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3638554
• LogD (pH = 7.4): 2.3638878
• Log P: 2.3640711
• 摩尔折射率: 108.6643 cm^3
• 极化性: 36.281193 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3