2-[(3,5-difluorophenyl)methyl]-8-(1,4-dioxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 645301
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: N1(C(=O)CC2(C1)CCN(CC1OCCOC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)CC1COCCO1
• InChI: InChI=1S/C20H26F2N2O3/c21-16-7-15(8-17(22)9-16)11-24-14-20(10-19(24)25)1-3-23(4-2-20)12-18-13-26-5-6-27-18/h7-9,18H,1-6,10-14H2
• InChIKey: JRZWCCKWHCVOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(1,4-dioxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(1,4-dioxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(1,4-dioxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6150035
• LogD (pH = 7.4): 0.0796863
• Log P: 1.4343122
• 摩尔折射率: 97.3828 cm^3
• 极化性: 37.45383 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4