2-[(3,4-difluorophenyl)methyl]-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 764995
• 分子式: C20H22F2N2OS
• 平均质量: 376.4632864
• 单一同位素质量: 376.14209077
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1sccc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C20H22F2N2OS/c21-17-4-3-15(10-18(17)22)12-24-14-20(11-19(24)25)5-7-23(8-6-20)13-16-2-1-9-26-16/h1-4,9-10H,5-8,11-14H2
• InChIKey: VURHHQDTVLDUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(2-thienylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.13215853
• LogD (pH = 7.4): 1.7710314
• Log P: 3.2773757
• 摩尔折射率: 99.0971 cm^3
• 极化性: 37.625126 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4