1-{9-[(2-ethylpyrimidin-4-yl)methyl]-3,9-diazaspiro[5.6]dodecan-3-yl}-2-methoxyethan-1-one

• ChemBase编号: 516605
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)COC)CCC2(CC1)CCN(Cc1nc(ncc1)CC)CCC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCCN(CC2)Cc1ccnc(n1)CC
• InChI: InChI=1S/C20H32N4O2/c1-3-18-21-10-5-17(22-18)15-23-11-4-6-20(7-12-23)8-13-24(14-9-20)19(25)16-26-2/h5,10H,3-4,6-9,11-16H2,1-2H3
• InChIKey: ZOSDSAOVVXHBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(2-ethylpyrimidin-4-yl)methyl]-3,9-diazaspiro[5.6]dodecan-3-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{9-[(2-ethylpyrimidin-4-yl)methyl]-3,9-diazaspiro[5.6]dodecan-3-yl}-2-methoxyethanone
• 别名: 9-[(2-ethylpyrimidin-4-yl)methyl]-3-(methoxyacetyl)-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 19.836847
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0794426
• LogD (pH = 7.4): 0.706862
• Log P: 1.5015112
• 摩尔折射率: 103.0103 cm^3
• 极化性: 39.895317 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5