7-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 367853
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1(C(=O)C2NC(=O)NC(=O)CC2)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H24FN3O3/c1-11-8-12(2-5-16(11)21)13-9-14-3-4-15(10-13)24(14)19(26)17-6-7-18(25)23-20(27)22-17/h2,5,8,13-15,17H,3-4,6-7,9-10H2,1H3,(H2,22,23,25,27)/t13-,14+,15-,17?
• InChIKey: OFQIMWNQNQQQCY-MSNLLQCJSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.499162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8584462
• LogD (pH = 7.4): 1.8584125
• Log P: 1.8584467
• 摩尔折射率: 96.8706 cm^3
• 极化性: 37.209095 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.97
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2