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

• ChemBase编号: 530794
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCOCCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCOCCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O3/c20-16-2-1-15(11-17(16)21)13-23-14-19(12-18(23)25)3-5-22(6-4-19)7-9-26-10-8-24/h1-2,11,24H,3-10,12-14H2
• InChIKey: DWWYRFRLLMZSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.107226
• LogD (pH = 7.4): -0.39568132
• Log P: 0.9029436
• 摩尔折射率: 94.9304 cm^3
• 极化性: 36.266624 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7