7-(cyclobutylmethyl)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 589833
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2c(c(c(cn2)C)OC)C)CC1
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C22H33N3O2/c1-16-12-23-19(17(2)20(16)27-3)14-24-11-9-22(15-24)8-5-10-25(21(22)26)13-18-6-4-7-18/h12,18H,4-11,13-15H2,1-3H3
• InChIKey: JVEMFVFSAMWVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-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): 0.19022094
• LogD (pH = 7.4): 1.8701359
• Log P: 2.8246686
• 摩尔折射率: 107.6231 cm^3
• 极化性: 41.8042 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5