1,9-dimethyl-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 847285
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)cc(oc1C)C(C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C19H31N3O2/c1-14(2)17-12-16(15(3)24-17)18(23)22-11-10-21(5)19(13-22)6-8-20(4)9-7-19/h12,14H,6-11,13H2,1-5H3
• InChIKey: RWFHTNJLQSKTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(5-isopropyl-2-methylfuran-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-(5-isopropyl-2-methyl-3-furoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2067044
• LogD (pH = 7.4): -0.08624031
• Log P: 1.4957961
• 摩尔折射率: 98.129 cm^3
• 极化性: 37.25267 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.11
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 2