(1S,6R)-9-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 766245
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H23N5O2/c1-25-17-5-2-13(6-14(17)10-22-12-19-11-21-22)9-23-15-3-4-16(23)8-20-18(24)7-15/h2,5-6,11-12,15-16H,3-4,7-10H2,1H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: OEAHUVKIKBXHLH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.007077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3299508
• LogD (pH = 7.4): -0.62991256
• Log P: 0.70832103
• 摩尔折射率: 106.1693 cm^3
• 极化性: 36.145275 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.48
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5