8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 611220
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)N(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H25N5O2/c1-4-21-12-16(23-15(21)22)5-7-20(8-6-16)11-13-9-17-14(18-10-13)19(2)3/h9-10H,4-8,11-12H2,1-3H3
• InChIKey: MTRYWXXPMBLUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-ethyl-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): -1.2480687
• LogD (pH = 7.4): 0.39618826
• Log P: 0.7600054
• 摩尔折射率: 89.6547 cm^3
• 极化性: 33.76503 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.7
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4