3-[2-(phenylamino)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 567258
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCC2(CC1)CCC(=O)NCC2)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c27-18-6-7-21(8-11-22-18)9-12-26(13-10-21)19(28)16-14-23-20(24-15-16)25-17-4-2-1-3-5-17/h1-5,14-15H,6-13H2,(H,22,27)(H,23,24,25)
• InChIKey: ZHLWWBLNNWNIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(phenylamino)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(phenylamino)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2-anilinopyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 12.788261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4159628
• LogD (pH = 7.4): 1.4159664
• Log P: 1.4159682
• 摩尔折射率: 107.0467 cm^3
• 极化性: 40.284683 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.86
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3