N-(cyclopropylmethyl)-N-propyl-2-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 324481
• 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)c1cc2CN(C(=O)c3ncccc3)CCc2cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccccn1)CC1CC1
• InChI: InChI=1S/C22H27N3O3S/c1-2-12-25(15-17-6-7-17)29(27,28)20-9-8-18-10-13-24(16-19(18)14-20)22(26)21-5-3-4-11-23-21/h3-5,8-9,11,14,17H,2,6-7,10,12-13,15-16H2,1H3
• InChIKey: LDKUGUCLHCUAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-propyl-2-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-propyl-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(cyclopropylmethyl)-N-propyl-2-(pyridin-2-ylcarbonyl)-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): 2.917053
• LogD (pH = 7.4): 2.917068
• Log P: 2.9170682
• 摩尔折射率: 113.489 cm^3
• 极化性: 44.093147 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: 2.53
• LOG S: -4.38
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6