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

• ChemBase编号: 614856
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CNC(=O)N(C)C)CC2)CCc1ncccc1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H31N5O3/c1-24(2)20(29)23-15-19(28)25-13-9-21(10-14-25)8-6-18(27)26(16-21)12-7-17-5-3-4-11-22-17/h3-5,11H,6-10,12-16H2,1-2H3,(H,23,29)
• InChIKey: GNPZMQOUUIGSAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9085572
• LogD (pH = 7.4): -0.86516863
• Log P: -0.8645842
• 摩尔折射率: 109.3279 cm^3
• 极化性: 42.230354 Å^3
• 极化表面积: 85.85 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: 0.35
• LOG S: -2.44
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5