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

• ChemBase编号: 414047
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C(=O)Nc2cc3nnn(c3cc2)C)[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)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C18H25N5O/c1-17(2)8-13-9-18(3,10-17)11-23(13)16(24)19-12-5-6-15-14(7-12)20-21-22(15)4/h5-7,13H,8-11H2,1-4H3,(H,19,24)/t13-,18-/m1/s1
• InChIKey: KGHWGUAQZYFMMA-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.814072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9876802
• LogD (pH = 7.4): 2.9876823
• Log P: 2.987684
• 摩尔折射率: 105.1822 cm^3
• 极化性: 36.659706 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1