(1S,5R)-1,3,3-trimethyl-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 437648
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12n(cnn2)cccc1NC(=O)N1[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)Nc1cccn2c1nnc2
• InChI: InChI=1S/C17H23N5O/c1-16(2)7-12-8-17(3,9-16)10-22(12)15(23)19-13-5-4-6-21-11-18-20-14(13)21/h4-6,11-12H,7-10H2,1-3H3,(H,19,23)/t12-,17-/m1/s1
• InChIKey: CIDFIHRTCPGZGE-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-1,3,3-trimethyl-N-[1,2,4]triazolo[4,3-a]pyridin-8-yl-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.985601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3616245
• LogD (pH = 7.4): 1.361714
• Log P: 1.3618236
• 摩尔折射率: 92.0607 cm^3
• 极化性: 33.55004 Å^3
• 极化表面积: 62.53 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: 2.3
• LOG S: -3.45
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 1