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

• ChemBase编号: 849392
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)c(occ1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ccoc2C)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-15-17(5-12-26-15)19(25)22-10-7-20(8-11-22)6-3-18(24)23(14-20)16-4-9-21(2)13-16/h5,12,16H,3-4,6-11,13-14H2,1-2H3
• InChIKey: BFPFZGXLFUTUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methylfuran-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methylfuran-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-methyl-3-furoyl)-2-(1-methyl-3-pyrrolidinyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 57.0 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1734989
• LogD (pH = 7.4): -0.39936486
• Log P: 0.46243483
• 摩尔折射率: 100.3407 cm^3
• 极化性: 38.14858 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2