5-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 368951
• 分子式: C30H34FN3O2
• 平均质量: 487.6082632
• 单一同位素质量: 487.26350556
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCN(CC1)Cc1ccccc1F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H34FN3O2/c31-27-12-4-2-8-25(27)22-33-17-6-18-34(20-19-33)29(36)14-16-30(15-13-28(35)32-30)21-24-10-5-9-23-7-1-3-11-26(23)24/h1-5,7-12H,6,13-22H2,(H,32,35)
• InChIKey: MHLONQFOXOFIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-5-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.521472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1389053
• LogD (pH = 7.4): 3.6187692
• Log P: 3.8248587
• 摩尔折射率: 140.5346 cm^3
• 极化性: 55.346718 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -3.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7