N-methyl-2-pentanoyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 818809
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S(=O)(=O)(N(Cc1cnccc1)C)c1cc2CN(C(=O)CCCC)CCc2cc1
• Canonical SMILES: CCCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-4-7-21(25)24-12-10-18-8-9-20(13-19(18)16-24)28(26,27)23(2)15-17-6-5-11-22-14-17/h5-6,8-9,11,13-14H,3-4,7,10,12,15-16H2,1-2H3
• InChIKey: FPQLHVCGLKNKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-pentanoyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-methyl-2-pentanoyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-methyl-2-pentanoyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2599065
• LogD (pH = 7.4): 2.3302865
• Log P: 2.3312821
• 摩尔折射率: 110.4174 cm^3
• 极化性: 43.183624 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 2.73
• LOG S: -3.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6