1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-S-(4-methylphenyl)-1-oxopropane-2-sulfonamido

• ChemBase编号: 202300
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: S(=O)(=O)(NC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H33N3O4S/c1-19-9-11-22(12-10-19)35(33,34)29-25(16-20-17-28-24-8-3-2-7-23(20)24)26(31)30-15-14-27(32)13-5-4-6-21(27)18-30/h2-3,7-12,17,21,25,28-29,32H,4-6,13-16,18H2,1H3/t21-,25?,27-/m0/s1
• InChIKey: CGWPFJIZOFQJOI-LHZXOOEUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-S-(4-methylphenyl)-1-oxopropane-2-sulfonamido
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-S-(4-methylphenyl)-1-oxopropane-2-sulfonamido

登记号

• PubChem SID: 164258210
• PubChem CID: 16400077

理论计算性质

• Acid pKa: 10.364057
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.339939
• LogD (pH = 7.4): 3.3395267
• Log P: 3.3399444
• 摩尔折射率: 136.1551 cm^3
• 极化性: 54.62535 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds