9-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 647796
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3)CC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1cc(c(o1)C)C(=O)N1CCC2(CC1)NCCNC2=O)CC
• InChI: InChI=1S/C19H30N4O3/c1-4-22(5-2)13-15-12-16(14(3)26-15)17(24)23-10-6-19(7-11-23)18(25)20-8-9-21-19/h12,21H,4-11,13H2,1-3H3,(H,20,25)
• InChIKey: ACRCXKYIWISVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.417556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.51274
• LogD (pH = 7.4): -1.257846
• Log P: -0.21884397
• 摩尔折射率: 101.541 cm^3
• 极化性: 38.55885 Å^3
• 极化表面积: 77.82 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.34
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 5