2-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 393470
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2c1cccc2)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H22N2O2/c1-15-12-20(16(2)24(15)18-9-4-3-5-10-18)22(26)23-13-17-8-6-7-11-19(17)21(25)14-23/h3-12,21,25H,13-14H2,1-2H3
• InChIKey: YXCDOBUXIVLVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• 极化性: 39.686493 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.0340395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4772449
• LogD (pH = 7.4): 3.4772449
• Log P: 3.477245
• 摩尔折射率: 114.1113 cm^3

Provided by Chembridge

• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.35