(3S,4S)-4-methyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidine-3,4-diol

• ChemBase编号: 674346
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(N2C[C@@H]([C@](CC2)(O)C)O)nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(nc2c1CCCC2)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H23N3O2/c1-10-11-5-3-4-6-12(11)17-14(16-10)18-8-7-15(2,20)13(19)9-18/h13,19-20H,3-9H2,1-2H3/t13-,15-/m0/s1
• InChIKey: HIURQTKYMLQUJI-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.160461
• LogD (pH = 7.4): 1.2018917
• Log P: 1.2024473
• 摩尔折射率: 78.2064 cm^3
• 极化性: 29.498955 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.44
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 1