3-[2-(dimethylamino)ethyl]-8-(2-fluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 333361
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(cc(cc1)C)F)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1F)C)C
• InChI: InChI=1S/C19H26FN3O3/c1-14-4-5-15(16(20)12-14)17(24)22-8-6-19(7-9-22)13-23(18(25)26-19)11-10-21(2)3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: ZIVBKLQRQUZWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(2-fluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(2-fluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(2-fluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2806184
• LogD (pH = 7.4): 0.4752137
• Log P: 1.5712415
• 摩尔折射率: 97.473 cm^3
• 极化性: 36.86888 Å^3
• 极化表面积: 53.09 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: 0.92
• LOG S: -2.63
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4