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

• ChemBase编号: 524876
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cnc(nc1)c1cnccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H17N5O3/c1-21-10-17(25-16(21)24)4-6-22(11-17)15(23)13-8-19-14(20-9-13)12-3-2-5-18-7-12/h2-3,5,7-9H,4,6,10-11H2,1H3
• InChIKey: SFHBBLZVIIDHQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08205286
• LogD (pH = 7.4): -0.073844
• Log P: -0.07373811
• 摩尔折射率: 99.2494 cm^3
• 极化性: 34.140415 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: -1.03
• LOG S: -2.1
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 2