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

• ChemBase编号: 348042
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: n12c([C@@H]3CN(C(=O)CCC4(NC(=O)CC4)Cc4c(ccc(c4)OC)F)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)F
• InChI: InChI=1S/C26H30FN3O4/c1-34-20-5-6-21(27)18(12-20)13-26(9-7-23(31)28-26)10-8-24(32)29-14-17-11-19(16-29)22-3-2-4-25(33)30(22)15-17/h2-6,12,17,19H,7-11,13-16H2,1H3,(H,28,31)
• InChIKey: KKSLXSPCBZUKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-(3-{2-[(2-fluoro-5-methoxyphenyl)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-[(2-fluoro-5-methoxyphenyl)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-(2-fluoro-5-methoxybenzyl)-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: 13.599845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9591818
• LogD (pH = 7.4): 0.95918286
• Log P: 0.9591831
• 摩尔折射率: 127.2544 cm^3
• 极化性: 47.77218 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.2
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5