9-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376555
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C20H28N4O3/c1-15-10-22-16(11-21-15)12-24-13-19(3-2-17(24)26)6-8-23(9-7-19)18(27)20(14-25)4-5-20/h10-11,25H,2-9,12-14H2,1H3
• InChIKey: GYYRWWHEDDEEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.911079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1413984
• LogD (pH = 7.4): -1.1413834
• Log P: -1.1413832
• 摩尔折射率: 99.4644 cm^3
• 极化性: 38.81045 Å^3
• 极化表面积: 86.63 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: -1.09
• LOG S: -2.29
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4