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

• ChemBase编号: 826125
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(ccc(c2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(C1)CCCN(C2=O)CC1CC1)F
• InChI: InChI=1S/C20H27FN2O2/c1-25-17-5-6-18(21)16(11-17)13-22-10-8-20(14-22)7-2-9-23(19(20)24)12-15-3-4-15/h5-6,11,15H,2-4,7-10,12-14H2,1H3
• InChIKey: FBEWICNOWISBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(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): -0.29797825
• LogD (pH = 7.4): 1.440111
• Log P: 2.6321595
• 摩尔折射率: 95.8352 cm^3
• 极化性: 36.993088 Å^3
• 极化表面积: 32.78 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: 3.03
• LOG S: -2.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4