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

• ChemBase编号: 866319
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2ccc(o2)C)CCC1=O
• InChI: InChI=1S/C20H31N3O2/c1-16-3-4-18(25-16)14-22-11-8-20(9-12-22)7-5-19(24)23(15-20)17-6-10-21(2)13-17/h3-4,17H,5-15H2,1-2H3
• InChIKey: LDWZXJJEKAXSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-methylfuran-2-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-methylfuran-2-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methyl-2-furyl)methyl]-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): -4.6058793
• LogD (pH = 7.4): -1.1146991
• Log P: 1.0258403
• 摩尔折射率: 99.8891 cm^3
• 极化性: 38.653152 Å^3
• 极化表面积: 39.93 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: 1.78
• LOG S: -3.24
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3