(3S,4S)-1-(4-methoxybenzoyl)-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 604739
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H](N2Cc3c(cc(SC)cc3)CC2)[C@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCc2c(C1)ccc(c2)SC
• InChI: InChI=1S/C22H26N2O3S/c1-27-18-6-3-15(4-7-18)22(26)24-13-20(21(25)14-24)23-10-9-16-11-19(28-2)8-5-17(16)12-23/h3-8,11,20-21,25H,9-10,12-14H2,1-2H3/t20-,21-/m0/s1
• InChIKey: YMPVRERGWOOMOO-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methoxybenzoyl)-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methoxybenzoyl)-4-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-methoxybenzoyl)-4-[6-(methylthio)-3,4-dihydro-2(1H)-isoquinolinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3007889
• LogD (pH = 7.4): 2.6451283
• Log P: 2.7826974
• 摩尔折射率: 113.7569 cm^3
• 极化性: 43.651524 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2