8-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 719705
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c25-16(24-9-4-7-19(8-10-24)13-22-18(26)27-19)14-11-20-17(21-12-14)23-15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13H2,(H,22,26)(H,20,21,23)
• InChIKey: DGQVDYOHRRARCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-anilino-5-pyrimidinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.204539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3853563
• LogD (pH = 7.4): 1.3853554
• Log P: 1.3853617
• 摩尔折射率: 99.0407 cm^3
• 极化性: 37.33006 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.34
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3