(1R)-1-[(4-methoxyphenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

• ChemBase编号: 427993
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2n(ncc2)C)[C@@H](C2=C(CC1)CCCC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1C2=C(CCCC2)CCN1C(=O)c1ccnn1C
• InChI: InChI=1S/C22H27N3O2/c1-24-20(11-13-23-24)22(26)25-14-12-17-5-3-4-6-19(17)21(25)15-16-7-9-18(27-2)10-8-16/h7-11,13,21H,3-6,12,14-15H2,1-2H3/t21-/m1/s1
• InChIKey: YYPKUHSAXPRSOW-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-[(4-methoxyphenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
• IUPAC传统名: (1R)-1-[(4-methoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4,5,6,7,8-hexahydro-1H-isoquinoline
• 别名: (1R)-1-(4-methoxybenzyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0908008
• LogD (pH = 7.4): 3.0908153
• Log P: 3.0908155
• 摩尔折射率: 118.2801 cm^3
• 极化性: 40.56365 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4