9-(2,5-dimethylfuran-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 625324
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)c(oc(c1)C)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2cc(oc2C)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-15-12-18(16(2)27-15)20(26)23-10-7-21(8-11-23)6-4-19(25)24(14-21)17-5-9-22(3)13-17/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: MOMPFNNHGITISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylfuran-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylfuran-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethyl-3-furoyl)-2-(1-methylpyrrolidin-3-yl)-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): -1.9739375
• LogD (pH = 7.4): -0.19980353
• Log P: 0.6619961
• 摩尔折射率: 105.4904 cm^3
• 极化性: 39.910324 Å^3
• 极化表面积: 57.0 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: 1.56
• LOG S: -3.25
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2