7-methyl-3-[3-(5-methylfuran-2-yl)butyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 451026
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC2(CC1)N(C)CCCNC2=O)C
• InChI: InChI=1S/C19H31N3O2/c1-15(17-6-5-16(2)24-17)7-12-22-13-8-19(9-14-22)18(23)20-10-4-11-21(19)3/h5-6,15H,4,7-14H2,1-3H3,(H,20,23)
• InChIKey: ZYNHHTTUEGZBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[3-(5-methylfuran-2-yl)butyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[3-(5-methylfuran-2-yl)butyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[3-(5-methyl-2-furyl)butyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.220746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2367516
• LogD (pH = 7.4): -0.781047
• Log P: 1.1548506
• 摩尔折射率: 97.3137 cm^3
• 极化性: 37.465744 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 2.27
• LOG S: -3.57
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4