7-(cyclobutylmethyl)-2-[2-(morpholin-4-yl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 556158
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(CC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H31N3O3/c23-17(21-9-11-25-12-10-21)14-20-8-6-19(15-20)5-2-7-22(18(19)24)13-16-3-1-4-16/h16H,1-15H2
• InChIKey: ULCPTEIWAZMTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(morpholin-4-yl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(morpholin-4-yl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[2-(4-morpholinyl)-2-oxoethyl]-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): -2.56279
• LogD (pH = 7.4): -0.80319816
• Log P: 0.2671168
• 摩尔折射率: 95.9187 cm^3
• 极化性: 37.46472 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.13
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4