9-(2,6-difluoro-3-methylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 534804
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCOC)CC2)c(c(ccc1F)C)F
• Canonical SMILES: COCCN1CC2(CCC1=O)CCN(CC2)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C20H26F2N2O3/c1-14-3-4-15(21)17(18(14)22)19(26)23-9-7-20(8-10-23)6-5-16(25)24(13-20)11-12-27-2/h3-4H,5-13H2,1-2H3
• InChIKey: YTUXVDNMSLVWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-difluoro-3-methylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-difluoro-3-methylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-difluoro-3-methylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9076312
• LogD (pH = 7.4): 1.9076313
• Log P: 1.9076314
• 摩尔折射率: 98.6094 cm^3
• 极化性: 36.916412 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.31
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4