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

• ChemBase编号: 675704
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C)C)CC
• InChI: InChI=1S/C21H33N3O3/c1-5-23(6-2)14-17-13-18(16(3)27-17)20(26)24-11-9-21(10-12-24)8-7-19(25)22(4)15-21/h13H,5-12,14-15H2,1-4H3
• InChIKey: QRTBCLXGJXYZRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5314372
• LogD (pH = 7.4): 0.24224423
• Log P: 1.0706022
• 摩尔折射率: 107.6724 cm^3
• 极化性: 40.70391 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.41
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5