N-(cyclopropylmethyl)-N-propyl-2-(pyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 446246
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2c(CN(C(=O)c3cnccc3)CC2)cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cccnc1)CC1CC1
• InChI: InChI=1S/C22H27N3O3S/c1-2-11-25(15-17-5-6-17)29(27,28)21-8-7-20-16-24(12-9-18(20)13-21)22(26)19-4-3-10-23-14-19/h3-4,7-8,10,13-14,17H,2,5-6,9,11-12,15-16H2,1H3
• InChIKey: XSHCMDNBFZFEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-propyl-2-(pyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-propyl-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(cyclopropylmethyl)-N-propyl-2-(pyridin-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5262983
• LogD (pH = 7.4): 2.5311556
• Log P: 2.531218
• 摩尔折射率: 113.861 cm^3
• 极化性: 44.08821 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: 2.25
• LOG S: -4.14
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6