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

• ChemBase编号: 685476
• 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)c1cnccc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-23-13-19(27-18(23)26)5-3-8-24(9-6-19)17(25)15-11-21-16(22-12-15)14-4-2-7-20-10-14/h2,4,7,10-12H,3,5-6,8-9,13H2,1H3
• InChIKey: NIGUVKBZILVPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46654588
• LogD (pH = 7.4): 0.47475514
• Log P: 0.47486103
• 摩尔折射率: 108.7594 cm^3
• 极化性: 37.807934 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.2
• LOG S: -3.02
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 2