9-(5-hydroxypyrazine-2-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 783762
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(nc1)O)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)c2cnc(cn2)O)CCC1=O
• InChI: InChI=1S/C20H28N4O4/c25-15-3-1-14(2-4-15)24-13-20(6-5-18(24)27)7-9-23(10-8-20)19(28)16-11-22-17(26)12-21-16/h11-12,14-15,25H,1-10,13H2,(H,22,26)/t14-,15-
• InChIKey: JVFFSUDURHKGDU-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-hydroxypyrazine-2-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-hydroxypyrazine-2-carbonyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-[(5-hydroxypyrazin-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.696165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1902967
• LogD (pH = 7.4): -0.19242693
• Log P: -0.19026873
• 摩尔折射率: 102.3842 cm^3
• 极化性: 39.331722 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.56
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 2