(4aR,8aR)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-methylbutyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 507939
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCC(C)C)CCC1)Cc1cn(nc1)C
• Canonical SMILES: CC(CCN1CC[C@@H]2[C@@H](C1)CCCN2Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H32N4/c1-15(2)6-9-21-10-7-18-17(14-21)5-4-8-22(18)13-16-11-19-20(3)12-16/h11-12,15,17-18H,4-10,13-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: ZTLBMRVEYUYYNS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-methylbutyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-6-(3-methylbutyl)-1-[(1-methylpyrazol-4-yl)methyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-6-(3-methylbutyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4034503
• LogD (pH = 7.4): 0.19861586
• Log P: 2.4305863
• 摩尔折射率: 104.6632 cm^3
• 极化性: 36.287247 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.02
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4