(3S,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 739832
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H22N4O3/c1-15(22)6-7-19(8-11(15)20)13(21)12-9-4-2-3-5-10(9)17-14(16)18-12/h11,20,22H,2-8H2,1H3,(H2,16,17,18)/t11-,15+/m0/s1
• InChIKey: RHLQIWDJJGCPON-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46588
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.18239206
• LogD (pH = 7.4): -0.18205465
• Log P: -0.18204997
• 摩尔折射率: 82.3865 cm^3
• 极化性: 30.640936 Å^3
• 极化表面积: 112.57 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: 5
• 质子供体: 3
• Log P: 0.2
• LOG S: -2.92
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 1