(3R)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 462333
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c1(n(nnn1)C)SCCNC(=O)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C14H18N6OS/c1-20-14(17-18-19-20)22-7-6-15-13(21)12-8-10-4-2-3-5-11(10)9-16-12/h2-5,12,16H,6-9H2,1H3,(H,15,21)/t12-/m1/s1
• InChIKey: WUFRBWLINYTGPS-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.948738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4056218
• LogD (pH = 7.4): 0.31560582
• Log P: 0.9121247
• 摩尔折射率: 99.1654 cm^3
• 极化性: 32.896893 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.08
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5