9-(5-hydroxypyrazine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 774921
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(nc1)O)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2cnc(cn2)O)CCC1=O
• InChI: InChI=1S/C19H27N5O3/c1-22-7-3-14(12-22)24-13-19(4-2-17(24)26)5-8-23(9-6-19)18(27)15-10-21-16(25)11-20-15/h10-11,14H,2-9,12-13H2,1H3,(H,21,25)
• InChIKey: ZYFYDQURBXMHPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.709761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2708359
• LogD (pH = 7.4): -1.4986626
• Log P: -0.7767506
• 摩尔折射率: 100.2862 cm^3
• 极化性: 38.371315 Å^3

Provided by Chembridge

• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.32