(4aS,8aR)-6-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 489585
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H27ClN4O2/c1-12-17(18)14(20-19-12)11-21-8-6-15-13(10-21)4-5-16(24)22(15)7-2-3-9-23/h13,15,23H,2-11H2,1H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: YKXOMWLMAIWJOG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.740798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3010383
• LogD (pH = 7.4): 0.11638917
• Log P: 0.28672823
• 摩尔折射率: 95.7266 cm^3
• 极化性: 36.676254 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.85
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6