1-methyl-4-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 458511
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: N1(C(=O)c2cnc(nc2)N2CCCC2)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H28N6O/c1-22-10-11-24(14-18(22)4-6-19-7-5-18)16(25)15-12-20-17(21-13-15)23-8-2-3-9-23/h12-13,19H,2-11,14H2,1H3
• InChIKey: ZLZJXESHLLUWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8311286
• LogD (pH = 7.4): -2.4948869
• Log P: -0.04499829
• 摩尔折射率: 99.6058 cm^3
• 极化性: 37.328613 Å^3
• 极化表面积: 64.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.34
• 极化表面积: 64.6 Å^2