(1R,3S)-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 595612
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: N1(C(=O)[C@@H]2C[C@H](C(=O)O)CC2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)[C@H]1CC[C@H](C1)C(=O)O
• InChI: InChI=1S/C17H21NO3S/c1-22-15-5-4-14-10-18(7-6-11(14)9-15)16(19)12-2-3-13(8-12)17(20)21/h4-5,9,12-13H,2-3,6-8,10H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: ONGMVFBIBXDEAC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.214295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3961494
• LogD (pH = 7.4): -0.32236212
• Log P: 2.7013206
• 摩尔折射率: 87.7815 cm^3
• 极化性: 33.8922 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.48
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3