N-methyl-2-[(2S)-2-(methylamino)propanoyl]-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 576112
• 分子式: C18H24N4O3S2
• 平均质量: 408.53816
• 单一同位素质量: 408.12898265
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)[C@@H](NC)C)CCc2cc1
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C18H24N4O3S2/c1-13(19-2)18(23)22-8-6-14-4-5-16(10-15(14)11-22)27(24,25)21(3)12-17-20-7-9-26-17/h4-5,7,9-10,13,19H,6,8,11-12H2,1-3H3/t13-/m0/s1
• InChIKey: OPEPTADMPUDXNX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(2S)-2-(methylamino)propanoyl]-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-methyl-2-[(2S)-2-(methylamino)propanoyl]-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-methyl-2-(N-methyl-L-alanyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2499738
• LogD (pH = 7.4): -0.7495397
• Log P: 0.76845545
• 摩尔折射率: 105.909 cm^3
• 极化性: 41.592278 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 2.0
• LOG S: -3.89
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5