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

• ChemBase编号: 364693
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)CC2CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)CC1CC1)F
• InChI: InChI=1S/C21H27FN2O3/c1-27-17-5-6-18(22)16(12-17)13-23-9-2-7-21(20(23)26)8-10-24(14-21)19(25)11-15-3-4-15/h5-6,12,15H,2-4,7-11,13-14H2,1H3
• InChIKey: PXMTZEKJJJJYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylacetyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-cyclopropylacetyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylacetyl)-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): 2.0468738
• LogD (pH = 7.4): 2.0468743
• Log P: 2.0468743
• 摩尔折射率: 100.1387 cm^3
• 极化性: 38.551224 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.89
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4