(1R,5S,8R)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 405793
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: N1(C(=O)Nc2cc(c(n3ncnc3)cc2)Cl)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(c(c1)Cl)n1cncn1)C
• InChI: InChI=1S/C18H23ClN6O/c1-23(2)17-12-3-4-13(17)9-24(8-12)18(26)22-14-5-6-16(15(19)7-14)25-11-20-10-21-25/h5-7,10-13,17H,3-4,8-9H2,1-2H3,(H,22,26)/t12-,13+,17+
• InChIKey: PINHGNJYZWTNDK-LAQFHYBYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.79
• LOG S: -3.46
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.6136335
• LogD (pH = 7.4): -0.73504424
• Log P: 1.8498336
• 摩尔折射率: 104.2134 cm^3
• 极化性: 39.234318 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.110069
• 质子受体: 4
• 质子供体: 1