3-methyl-8-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 388973
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(nc1)Nc1ccccc1)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-23-13-19(27-18(23)26)7-9-24(10-8-19)16(25)14-11-20-17(21-12-14)22-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3,(H,20,21,22)
• InChIKey: RSZWOMBKDZVCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(phenylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-anilino-5-pyrimidinyl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.812333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0916698
• LogD (pH = 7.4): 1.0916734
• Log P: 1.091675
• 摩尔折射率: 99.2928 cm^3
• 极化性: 37.33006 Å^3
• 极化表面积: 87.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.2
• 极化表面积: 87.66 Å^2