2-acetyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 331057
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C)F
• InChI: InChI=1S/C18H23FN2O3/c1-13(22)21-9-7-18(12-21)6-3-8-20(17(18)23)11-14-10-15(24-2)4-5-16(14)19/h4-5,10H,3,6-9,11-12H2,1-2H3
• InChIKey: UYUKCGAFASLZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-acetyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-acetyl-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0784764
• LogD (pH = 7.4): 1.0784767
• Log P: 1.0784767
• 摩尔折射率: 88.1644 cm^3
• 极化性: 33.770847 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2