3,3-dimethyl-1-(2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)urea

• ChemBase编号: 467519
• 分子式: C20H30N6O3
• 平均质量: 402.4906
• 单一同位素质量: 402.23793885
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)CNC(=O)N(C)C)CCC1=O
• InChI: InChI=1S/C20H30N6O3/c1-15-9-22-16(10-21-15)12-26-14-20(7-5-17(26)27)6-4-8-25(13-20)18(28)11-23-19(29)24(2)3/h9-10H,4-8,11-14H2,1-3H3,(H,23,29)
• InChIKey: YZWQUEHNRQGGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)urea
• IUPAC传统名: 3,3-dimethyl-1-(2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)urea
• 别名: N,N-dimethyl-N'-(2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.69453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.032007
• LogD (pH = 7.4): -2.031992
• Log P: -2.0319917
• 摩尔折射率: 106.9091 cm^3
• 极化性: 41.290154 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.92
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4