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

• ChemBase编号: 739472
• 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)CCN(C(=O)c1cnc(nc1)c1cnccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H19N5O3/c1-22-12-18(26-17(22)25)4-7-23(8-5-18)16(24)14-10-20-15(21-11-14)13-3-2-6-19-9-13/h2-3,6,9-11H,4-5,7-8,12H2,1H3
• InChIKey: LXPDGNDUVYBUAL-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[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.008997774
• LogD (pH = 7.4): -7.885492E-4
• Log P: -6.826553E-4
• 摩尔折射率: 104.1148 cm^3
• 极化性: 35.97361 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: -0.3
• LOG S: -2.83
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 2