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

• ChemBase编号: 503917
• 分子式: C19H25FN2O
• 平均质量: 316.4130032
• 单一同位素质量: 316.19509165
• SMILES: N1(C(=O)c2ccc(cc2)F)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H25FN2O/c20-17-7-5-16(6-8-17)19(23)22-12-15-4-9-18(13-22)21(11-15)10-14-2-1-3-14/h5-8,14-15,18H,1-4,9-13H2/t15-,18-/m1/s1
• InChIKey: MRKINYNWWMAZBK-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(4-fluorobenzoyl)-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): -0.2503964
• LogD (pH = 7.4): 1.2111331
• Log P: 3.0562918
• 摩尔折射率: 89.5607 cm^3
• 极化性: 34.251648 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: 2.83
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3