(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octane

• ChemBase编号: 364602
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)C2CN(CC2)CCOC)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H31FN2O2/c1-15-11-16(3-6-21(15)23)18-12-19-4-5-20(13-18)25(19)22(26)17-7-8-24(14-17)9-10-27-2/h3,6,11,17-20H,4-5,7-10,12-14H2,1-2H3/t17?,18-,19+,20-
• InChIKey: JAKBUJDICDDJIY-UCLAMQIHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1478664
• LogD (pH = 7.4): 1.4733893
• Log P: 3.020697
• 摩尔折射率: 105.1987 cm^3
• 极化性: 40.61353 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5