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

• ChemBase编号: 459835
• 分子式: C24H30FN3O2S
• 平均质量: 443.5773032
• 单一同位素质量: 443.20427644
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cscc2)CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCN(CC1)Cc1cccc(c1)F)Cc1ccsc1
• InChI: InChI=1S/C24H30FN3O2S/c25-21-4-1-3-19(15-21)17-27-10-2-11-28(13-12-27)23(30)6-9-24(8-5-22(29)26-24)16-20-7-14-31-18-20/h1,3-4,7,14-15,18H,2,5-6,8-13,16-17H2,(H,26,29)
• InChIKey: YMKDNKVQHUCYQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.296016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77273935
• LogD (pH = 7.4): 2.3408647
• Log P: 2.615824
• 摩尔折射率: 121.1902 cm^3
• 极化性: 46.510956 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: 2.84
• LOG S: -2.59
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7