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

• ChemBase编号: 405029
• 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](N)CC)CCc2cc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)N
• InChI: InChI=1S/C18H24N4O3S2/c1-3-16(19)18(23)22-8-6-13-4-5-15(10-14(13)11-22)27(24,25)21(2)12-17-20-7-9-26-17/h4-5,7,9-10,16H,3,6,8,11-12,19H2,1-2H3/t16-/m0/s1
• InChIKey: OTBDJEDXYGMFSN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-aminobutanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2S)-2-aminobutanoyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(2S)-2-aminobutanoyl]-N-methyl-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): -1.8256319
• LogD (pH = 7.4): -0.2156249
• Log P: 0.8583975
• 摩尔折射率: 105.6584 cm^3
• 极化性: 41.592278 Å^3
• 极化表面积: 96.6 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: 2.29
• LOG S: -4.13
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 5