1-methyl-1-(2-oxo-2-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}ethyl)urea

• ChemBase编号: 508619
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(C(=O)N)C)CC2)CCc1cnccc1
• Canonical SMILES: CN(C(=O)N)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C20H29N5O3/c1-23(19(21)28)14-18(27)24-11-7-20(8-12-24)6-4-17(26)25(15-20)10-5-16-3-2-9-22-13-16/h2-3,9,13H,4-8,10-12,14-15H2,1H3,(H2,21,28)
• InChIKey: TULYAYQEJFGNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(2-oxo-2-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}ethyl)urea
• IUPAC传统名: 1-methyl-1-(2-oxo-2-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}ethyl)urea
• 别名: N-methyl-N-{2-oxo-2-[3-oxo-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.807469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2089643
• LogD (pH = 7.4): -1.119389
• Log P: -1.1180837
• 摩尔折射率: 105.009 cm^3
• 极化性: 40.395035 Å^3
• 极化表面积: 99.84 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: 1
• Log P: -0.73
• LOG S: -1.41
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 5