2-(cyclobutylmethyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 442469
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC2CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)CC1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-19-9-4-8-18(20(19)27-2)15-24-12-5-10-22(21(24)25)11-13-23(16-22)14-17-6-3-7-17/h4,8-9,17H,3,5-7,10-16H2,1-2H3
• InChIKey: FYKGSPDPZMKKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclobutylmethyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(cyclobutylmethyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclobutylmethyl)-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71445704
• LogD (pH = 7.4): -0.2540513
• Log P: 2.776355
• 摩尔折射率: 106.683 cm^3
• 极化性: 41.691257 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.68
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6