N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid

• ChemBase编号: 4542
• 分子式: C16H23N3O6S
• 平均质量: 385.43532
• 单一同位素质量: 385.13075647
• SMILES: OS(=O)(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H](C(=O)NC)C2
• Canonical SMILES: CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OC(C)(C)C)NS(=O)(=O)O
• InChI: InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
• InChIKey: PPSSYXOFPICMQD-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
• IUPAC传统名: N-[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
• 别名: 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

登记号

• PubChem SID: 99443358; 160967974
• PubChem CID: 5327152

理论计算性质

JChem

• Acid pKa: -1.3696325
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.923075
• LogD (pH = 7.4): -1.9230887
• Log P: 0.45330998
• 摩尔折射率: 94.082 cm^3
• 极化性: 37.192074 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.43
• LOG S: -3.55
• 溶解度: 1.10e-01 g/l

详细说明

DrugBank - DB06887

Drug information: experimental