4-{[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 717319
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C20H30N4OS/c1-15-17(11-18(12-21)22(15)2)14-23-9-7-19-16(13-23)5-6-20(25)24(19)8-4-10-26-3/h11,16,19H,4-10,13-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: DDXSTURULZREFK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[(4aS*,8aR*)-1-[3-(methylthio)propyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2754862
• LogD (pH = 7.4): 0.43890226
• Log P: 1.727363
• 摩尔折射率: 109.2047 cm^3
• 极化性: 41.668533 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.89
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 6