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

• ChemBase编号: 755935
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncccc1O)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ncccc2O)CCC1=O
• InChI: InChI=1S/C20H28N4O3/c1-22-10-5-15(13-22)24-14-20(6-4-17(24)26)7-11-23(12-8-20)19(27)18-16(25)3-2-9-21-18/h2-3,9,15,25H,4-8,10-14H2,1H3
• InChIKey: PKQBINUONWDFSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.440132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8065454
• LogD (pH = 7.4): -0.24385568
• Log P: -0.13842255
• 摩尔折射率: 102.1296 cm^3
• 极化性: 39.233116 Å^3
• 极化表面积: 76.98 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.44
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2