9-(2-methoxyethyl)-1-methyl-4-(4-methylpent-3-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 679944
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: C12(N(CCN(C1)CCC=C(C)C)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCC=C(C)C)CCN2C
• InChI: InChI=1S/C19H35N3O2/c1-17(2)6-5-10-21-13-12-20(3)19(16-21)8-7-18(23)22(11-9-19)14-15-24-4/h6H,5,7-16H2,1-4H3
• InChIKey: DEVXIBPCZCFEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(4-methylpent-3-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(4-methylpent-3-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(4-methylpent-3-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2036238
• LogD (pH = 7.4): -0.8209688
• Log P: 1.1562582
• 摩尔折射率: 100.5657 cm^3
• 极化性: 38.979473 Å^3
• 极化表面积: 36.02 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: 2.59
• LOG S: -3.87
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6