2-[(2S)-2-aminobutanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 743559
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@@H](N)CC)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)N
• InChI: InChI=1S/C18H24N4O4S/c1-3-17(19)18(23)22-7-6-13-9-16(5-4-14(13)11-22)27(24,25)20-10-15-8-12(2)26-21-15/h4-5,8-9,17,20H,3,6-7,10-11,19H2,1-2H3/t17-/m0/s1
• InChIKey: KBFDCSCTNUZYNT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-aminobutanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-[(2S)-2-aminobutanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(2S)-2-aminobutanoyl]-N-[(5-methylisoxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.118822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1348302
• LogD (pH = 7.4): -0.5252069
• Log P: 0.41523674
• 摩尔折射率: 102.2958 cm^3
• 极化性: 39.73073 Å^3
• 极化表面积: 118.53 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.62
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 5