N-cyclobutyl-2-(2-methylpentanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 656739
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(CCC)C)CCc2cc1)NC1CCC1
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1)C
• InChI: InChI=1S/C19H28N2O3S/c1-3-5-14(2)19(22)21-11-10-15-8-9-18(12-16(15)13-21)25(23,24)20-17-6-4-7-17/h8-9,12,14,17,20H,3-7,10-11,13H2,1-2H3
• InChIKey: OTSINSATJTUIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-(2-methylpentanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-cyclobutyl-2-(2-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-cyclobutyl-2-(2-methylpentanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.105105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.053915
• LogD (pH = 7.4): 3.053167
• Log P: 3.053925
• 摩尔折射率: 99.4517 cm^3
• 极化性: 39.290306 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.62
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5