2-[(2S)-2-aminopentanoyl]-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 571268
• 分子式: C19H25N3O3S2
• 平均质量: 407.5501
• 单一同位素质量: 407.13373368
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@@H](N)CCC)CC2)cc1)NCc1sccc1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1)N
• InChI: InChI=1S/C19H25N3O3S2/c1-2-4-18(20)19(23)22-9-8-14-11-17(7-6-15(14)13-22)27(24,25)21-12-16-5-3-10-26-16/h3,5-7,10-11,18,21H,2,4,8-9,12-13,20H2,1H3/t18-/m0/s1
• InChIKey: PNJCPQCGBFOQKQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-aminopentanoyl]-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-[(2S)-2-aminopentanoyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-L-norvalyl-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.121264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41863328
• LogD (pH = 7.4): 1.1937267
• Log P: 2.1289241
• 摩尔折射率: 107.7172 cm^3
• 极化性: 42.441452 Å^3
• 极化表面积: 92.5 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: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.35
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6