9-(1-methyl-2-oxoimidazolidine-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 832823
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H29N5O3/c1-24-14-17(23-20(24)29)19(28)25-12-8-21(9-13-25)7-5-18(27)26(15-21)11-6-16-4-2-3-10-22-16/h2-4,10,17H,5-9,11-15H2,1H3,(H,23,29)
• InChIKey: OGXKTMWSWREUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-2-oxoimidazolidine-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methyl-2-oxoimidazolidine-4-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-2-oxoimidazolidin-4-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.473386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86812586
• LogD (pH = 7.4): -0.8247376
• Log P: -0.8241528
• 摩尔折射率: 107.1042 cm^3
• 极化性: 41.5113 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.15
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4