9-[6-(morpholin-4-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 415994
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(cc(N2CCOCC2)ncn1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c22-14-2-1-9-24-17(14)3-5-20(6-4-17)15-12-16(19-13-18-15)21-7-10-23-11-8-21/h12-14,22H,1-11H2
• InChIKey: FYOZWKJVFBXJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(morpholin-4-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[6-(morpholin-4-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[6-(4-morpholinyl)-4-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3934638
• LogD (pH = 7.4): 0.7866372
• Log P: 0.89665514
• 摩尔折射率: 93.1496 cm^3
• 极化性: 34.61208 Å^3
• 极化表面积: 70.95 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -1.73
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 2