2-[(5-methylpyrazin-2-yl)methyl]-9-(morpholine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854147
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1OCCNC1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)C1OCCNC1
• InChI: InChI=1S/C20H29N5O3/c1-15-10-23-16(11-22-15)13-25-14-20(3-2-18(25)26)4-7-24(8-5-20)19(27)17-12-21-6-9-28-17/h10-11,17,21H,2-9,12-14H2,1H3
• InChIKey: ROSQDEBNAZAWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(morpholine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(morpholine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(morpholin-2-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.992174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8878648
• LogD (pH = 7.4): -2.191457
• Log P: -1.6945162
• 摩尔折射率: 102.7436 cm^3
• 极化性: 40.410362 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.55
• LOG S: -2.01
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3