4-[6-(methoxymethyl)pyrimidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 824978
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(c2cc(ncn2)COC)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COCc1ncnc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C17H27N5O2/c1-20-7-6-17(5-4-16(20)23)12-22(9-8-21(17)2)15-10-14(11-24-3)18-13-19-15/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: DBFRZNILELSIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[6-(methoxymethyl)-4-pyrimidinyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5209737
• LogD (pH = 7.4): -0.7428697
• Log P: 0.07264239
• 摩尔折射率: 94.1702 cm^3
• 极化性: 35.59604 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.97
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3