4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 630849
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)nc(cc(n1)C)C1CCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C19H29N5O/c1-14-12-16(15-4-3-5-15)22-18(21-14)24-11-10-23(2)19(13-24)7-6-17(25)20-9-8-19/h12,15H,3-11,13H2,1-2H3,(H,20,25)
• InChIKey: LVRBHWCKINXDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.21033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2531749
• LogD (pH = 7.4): 0.52287364
• Log P: 1.4631515
• 摩尔折射率: 99.0443 cm^3
• 极化性: 37.696224 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.51
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2