(1s,4s)-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]cyclohexane-1-carboxamide

• ChemBase编号: 731786
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H27N3O2/c1-12-15-4-2-3-5-16(15)21-17(20-12)10-11-19-18(23)13-6-8-14(22)9-7-13/h13-14,22H,2-11H2,1H3,(H,19,23)/t13-,14+
• InChIKey: PVJGAWDIVKSUPY-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.500149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8456132
• LogD (pH = 7.4): 1.8459514
• Log P: 1.8459557
• 摩尔折射率: 89.3712 cm^3
• 极化性: 34.463326 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.79
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4