(1S,9S)-11-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 380518
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: n12c([C@@H]3CN(C(=O)CCC4(NC(=O)CC4)Cc4ccc(F)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O3/c26-20-6-4-17(5-7-20)13-25(10-8-22(30)27-25)11-9-23(31)28-14-18-12-19(16-28)21-2-1-3-24(32)29(21)15-18/h1-7,18-19H,8-16H2,(H,27,30)
• InChIKey: GTBRQXUYSIMOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-{3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 13.71834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1168531
• LogD (pH = 7.4): 1.1168542
• Log P: 1.1168544
• 摩尔折射率: 120.7912 cm^3
• 极化性: 45.233494 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.24
• LOG S: -2.5
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5