(3S)-N-tert-butyl-2-{2-[(dimethylcarbamoyl)amino]acetyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 424896
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)C(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)CNC(=O)N(C)C)NC(C)(C)C
• InChI: InChI=1S/C19H28N4O3/c1-19(2,3)21-17(25)15-10-13-8-6-7-9-14(13)12-23(15)16(24)11-20-18(26)22(4)5/h6-9,15H,10-12H2,1-5H3,(H,20,26)(H,21,25)/t15-/m0/s1
• InChIKey: RBUHUEZHSOSVDE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-{2-[(dimethylcarbamoyl)amino]acetyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-{2-[(dimethylcarbamoyl)amino]acetyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-{N-[(dimethylamino)carbonyl]glycyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.871406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35058147
• LogD (pH = 7.4): 0.35058147
• Log P: 0.35058147
• 摩尔折射率: 99.8095 cm^3
• 极化性: 38.3147 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.28
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4