8-[2-methyl-2-(morpholin-4-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 683940
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)C(N1CCOCC1)(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)C(N2CCOCC2)(C)C)CCC1=O)C
• InChI: InChI=1S/C22H39N3O3/c1-18(2)7-11-23-16-22(9-6-19(23)26)8-5-10-24(17-22)20(27)21(3,4)25-12-14-28-15-13-25/h18H,5-17H2,1-4H3
• InChIKey: FRYIJTOBCXLHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-methyl-2-(morpholin-4-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-methyl-2-(morpholin-4-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-(2-methyl-2-morpholin-4-ylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0149962
• LogD (pH = 7.4): 1.7198002
• Log P: 1.7429609
• 摩尔折射率: 111.4003 cm^3
• 极化性: 43.70221 Å^3
• 极化表面积: 53.09 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: 2.63
• LOG S: -4.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5