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

• ChemBase编号: 661164
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC2CCCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)CC1CCCC1
• InChI: InChI=1S/C23H34N2O3/c1-27-20-10-5-9-19(21(20)28-2)16-25-13-6-11-23(22(25)26)12-14-24(17-23)15-18-7-3-4-8-18/h5,9-10,18H,3-4,6-8,11-17H2,1-2H3
• InChIKey: CXVYEGYEUZGRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(cyclopentylmethyl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylmethyl)-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): -0.274187
• LogD (pH = 7.4): 0.05339433
• Log P: 3.2209237
• 摩尔折射率: 111.284 cm^3
• 极化性: 43.53302 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: 3.44
• LOG S: -3.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4