3,3-dimethyl-1-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea

• ChemBase编号: 466753
• 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)CNC(=O)N(C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H29N5O3/c1-23(2)19(28)22-13-18(27)24-11-7-20(8-12-24)6-3-17(26)25(15-20)14-16-4-9-21-10-5-16/h4-5,9-10H,3,6-8,11-15H2,1-2H3,(H,22,28)
• InChIKey: QFCSEIJNXBRSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea
• 别名: N,N-dimethyl-N'-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.94384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2926726
• LogD (pH = 7.4): -1.1846884
• Log P: -1.1830688
• 摩尔折射率: 105.1507 cm^3
• 极化性: 40.392914 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: -0.2
• LOG S: -1.86
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4