3-methyl-7-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 528806
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-22-11-18(26-17(22)25)7-8-23(12-18)15(24)13-9-19-16(20-10-13)21-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11-12H2,1H3,(H,19,20,21)
• InChIKey: PFEVZVPRHWRHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(2-anilino-5-pyrimidinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 12.810414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.03171
• LogD (pH = 7.4): 1.0317136
• Log P: 1.0317153
• 摩尔折射率: 94.4274 cm^3
• 极化性: 35.497604 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.79
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3