N-cyclopentyl-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 698811
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)NC3CCCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1)NC1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(20-17-5-1-2-6-17)21-12-9-15-7-8-18(13-16(15)14-21)26(24,25)22-10-3-4-11-22/h7-8,13,17H,1-6,9-12,14H2,(H,20,23)
• InChIKey: INWKBELFXZGPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-cyclopentyl-7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-cyclopentyl-7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.508333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.885438
• LogD (pH = 7.4): 1.8854382
• Log P: 1.8854382
• 摩尔折射率: 101.6604 cm^3
• 极化性: 39.713726 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2