8-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 508900
• 分子式: C19H27F2N3O3
• 平均质量: 383.4327864
• 单一同位素质量: 383.20204818
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(ccc1OC)F)F)CC2)CCN(C)C
• Canonical SMILES: COc1ccc(c(c1CN1CCC2(CC1)OC(=O)N(C2)CCN(C)C)F)F
• InChI: InChI=1S/C19H27F2N3O3/c1-22(2)10-11-24-13-19(27-18(24)25)6-8-23(9-7-19)12-14-16(26-3)5-4-15(20)17(14)21/h4-5H,6-13H2,1-3H3
• InChIKey: AHDSJLPRALSSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,3-difluoro-6-methoxybenzyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4337
• LogD (pH = 7.4): 0.5031489
• Log P: 1.6862551
• 摩尔折射率: 98.7823 cm^3
• 极化性: 37.84878 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.87
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6