(1R,5R)-6-(cyclobutylmethyl)-3-(2-fluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 487234
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H27FN2O/c1-14-5-8-18(19(21)9-14)20(24)23-12-16-6-7-17(13-23)22(11-16)10-15-3-2-4-15/h5,8-9,15-17H,2-4,6-7,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: KVHHPNTWAOJDIE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-fluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-fluoro-4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(2-fluoro-4-methylbenzoyl)-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): 0.30462027
• LogD (pH = 7.4): 1.8274262
• Log P: 3.5697134
• 摩尔折射率: 94.6019 cm^3
• 极化性: 36.016933 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3