(1S,5R)-1,3,3-trimethyl-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 557600
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)Nc2ccc(n3ncnc3)cc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H25N5O/c1-18(2)8-16-9-19(3,10-18)11-23(16)17(25)22-14-4-6-15(7-5-14)24-13-20-12-21-24/h4-7,12-13,16H,8-11H2,1-3H3,(H,22,25)/t16-,19-/m1/s1
• InChIKey: BWIRDEYQBDWZGB-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-1,3,3-trimethyl-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.473405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9351726
• LogD (pH = 7.4): 2.9352694
• Log P: 2.9352705
• 摩尔折射率: 99.5019 cm^3
• 极化性: 37.649727 Å^3
• 极化表面积: 63.05 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: 2.95
• LOG S: -4.19
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2