3-methyl-7-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 735474
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cnc(nc1)N1CCOCC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O4/c1-19-10-16(25-15(19)23)2-3-21(11-16)13(22)12-8-17-14(18-9-12)20-4-6-24-7-5-20/h8-9H,2-7,10-11H2,1H3
• InChIKey: TZVUMZXVMKCRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5187168
• LogD (pH = 7.4): -0.5186677
• Log P: -0.51866704
• 摩尔折射率: 89.4443 cm^3
• 极化性: 33.331367 Å^3
• 极化表面积: 88.1 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: -1.2
• LOG S: -2.02
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 2