(1s,4s)-4-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 831720
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H25N3O2/c1-11-16(15-6-7-18-8-13(15)9-19-11)10-20-17(22)12-2-4-14(21)5-3-12/h9,12,14,18,21H,2-8,10H2,1H3,(H,20,22)/t12-,14+
• InChIKey: UOOLMMFKWVWOOD-XBXGTLAGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.43531
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.872271
• LogD (pH = 7.4): -1.3400334
• Log P: 0.15657963
• 摩尔折射率: 85.8391 cm^3
• 极化性: 33.263 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.75
• LOG S: -0.78
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3