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

• ChemBase编号: 598340
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)Nc2cc(n3cnnc3)ccc2C)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cc(ccc1C)n1cnnc1
• InChI: InChI=1S/C18H23N5O2/c1-12-3-6-15(23-10-19-20-11-23)7-16(12)21-18(24)22-8-13-4-5-14(9-22)17(13)25-2/h3,6-7,10-11,13-14,17H,4-5,8-9H2,1-2H3,(H,21,24)/t13-,14+,17+
• InChIKey: SGHHJYVAXDRYBD-HALDLXJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.352078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0968686
• LogD (pH = 7.4): 1.0970021
• Log P: 1.0970043
• 摩尔折射率: 108.103 cm^3
• 极化性: 36.44437 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3