(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-phenylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 602597
• 分子式: C24H27FN2O
• 平均质量: 378.4823832
• 单一同位素质量: 378.21074171
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C24H27FN2O/c25-21-9-6-18(7-10-21)14-26-15-19-8-11-22(17-26)27(16-19)23(28)24(12-13-24)20-4-2-1-3-5-20/h1-7,9-10,19,22H,8,11-17H2/t19-,22+/m0/s1
• InChIKey: BMAUHDJEXJDQDY-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-phenylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1-phenylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(1-phenylcyclopropyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9555638
• LogD (pH = 7.4): 3.6706586
• Log P: 4.171059
• 摩尔折射率: 108.955 cm^3
• 极化性: 42.214436 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.32
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4