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

• ChemBase编号: 350186
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@@H](N)CCC)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: CCC[C@@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)N
• InChI: InChI=1S/C19H26N4O4S/c1-3-4-18(20)19(24)23-8-7-14-10-17(6-5-15(14)12-23)28(25,26)21-11-16-9-13(2)27-22-16/h5-6,9-10,18,21H,3-4,7-8,11-12,20H2,1-2H3/t18-/m0/s1
• InChIKey: RAADBVLSUCDNDL-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.19
• LOG S: -3.18
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): -1.6859332
• LogD (pH = 7.4): -0.073573425
• Log P: 0.86146075
• 摩尔折射率: 106.8968 cm^3
• 极化性: 41.56323 Å^3
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.118659
• 质子受体: 5
• 质子供体: 2