(1R,5R)-3-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 690835
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: C1(C(=O)N2C[C@@H]3C(=O)N[C@@H](C2)CCC3)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C18H21FN2O2/c19-14-6-4-13(5-7-14)18(8-9-18)17(23)21-10-12-2-1-3-15(11-21)20-16(12)22/h4-7,12,15H,1-3,8-11H2,(H,20,22)/t12-,15-/m1/s1
• InChIKey: JJCIFJWFZSYXOR-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.58083
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0079424
• LogD (pH = 7.4): 2.0079424
• Log P: 2.0079427
• 摩尔折射率: 83.7199 cm^3
• 极化性: 32.34455 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.35
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2