9-(2-methoxyethyl)-1-methyl-4-(pyrimidin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 411134
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(c2ncccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1ncccn1
• InChI: InChI=1S/C17H27N5O2/c1-20-10-11-22(16-18-7-3-8-19-16)14-17(20)5-4-15(23)21(9-6-17)12-13-24-2/h3,7-8H,4-6,9-14H2,1-2H3
• InChIKey: NUPRZVDNVLFCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(pyrimidin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(pyrimidin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(2-pyrimidinyl)-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): -2.3539276
• LogD (pH = 7.4): -0.5856088
• Log P: 0.15274675
• 摩尔折射率: 93.8013 cm^3
• 极化性: 35.605095 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: 1.33
• LOG S: -2.77
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4