5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 349989
• 分子式: C29H29FN4O2
• 平均质量: 484.5645632
• 单一同位素质量: 484.22745441
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC1c1[nH]c2c(n1)cc(cc2)F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H29FN4O2/c30-21-10-11-23-24(17-21)32-28(31-23)25-9-4-16-34(25)27(36)13-15-29(14-12-26(35)33-29)18-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-8,10-11,17,25H,4,9,12-16,18H2,(H,31,32)(H,33,35)
• InChIKey: WAQYIPMPBHZVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-5-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.466666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7857344
• LogD (pH = 7.4): 3.8933473
• Log P: 3.8949578
• 摩尔折射率: 135.1429 cm^3
• 极化性: 54.45214 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.23
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6