(1S,5R)-3-benzoyl-6-(1-methylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 657008
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)C2(CC2)C)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1(C)CC1
• InChI: InChI=1S/C19H24N2O2/c1-19(9-10-19)18(23)21-12-14-7-8-16(21)13-20(11-14)17(22)15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3/t14-,16+/m0/s1
• InChIKey: JKMUJBVOPPGDAQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(1-methylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(1-methylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[(1-methylcyclopropyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 34.280727 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2511458
• LogD (pH = 7.4): 2.2511487
• Log P: 2.251149
• 摩尔折射率: 88.9727 cm^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.72