2-[(2S)-2-aminopentanoyl]-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 732892
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H](N)CCC)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: CCC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)N
• InChI: InChI=1S/C20H27N3O4S/c1-3-4-19(21)20(24)23-10-9-15-6-8-18(11-16(15)13-23)28(25,26)22-12-17-7-5-14(2)27-17/h5-8,11,19,22H,3-4,9-10,12-13,21H2,1-2H3/t19-/m0/s1
• InChIKey: XZKOUIHUUCXFQT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-aminopentanoyl]-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2S)-2-aminopentanoyl]-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-L-norvalyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.103744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0716788
• LogD (pH = 7.4): 0.540672
• Log P: 1.4747523
• 摩尔折射率: 108.3679 cm^3
• 极化性: 42.420002 Å^3
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.28
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 6