4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 771421
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)c(oc(c1)C)C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H29N3O3/c1-5-9-22-10-8-20(7-6-18(22)24)14-23(12-11-21(20)4)19(25)17-13-15(2)26-16(17)3/h5,13H,1,6-12,14H2,2-4H3
• InChIKey: VDFQJUXSTNKMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(2,5-dimethyl-3-furoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0744637
• LogD (pH = 7.4): 0.557839
• Log P: 0.90501314
• 摩尔折射率: 102.5662 cm^3
• 极化性: 38.550453 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3