2-[(2R)-oxolane-2-carbonyl]-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 655190
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H]3OCCC3)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1)[C@H]1CCCO1
• InChI: InChI=1S/C21H25N3O4S/c25-21(20-5-3-13-28-20)24-12-9-16-6-7-19(14-17(16)15-24)29(26,27)23-11-8-18-4-1-2-10-22-18/h1-2,4,6-7,10,14,20,23H,3,5,8-9,11-13,15H2/t20-/m1/s1
• InChIKey: LDDCNQKFEFXAPH-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-oxolane-2-carbonyl]-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2R)-oxolane-2-carbonyl]-N-[2-(pyridin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(2-pyridin-2-ylethyl)-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• 极化性: 43.173615 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.114188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.236128
• LogD (pH = 7.4): 1.278724
• Log P: 1.2800498
• 摩尔折射率: 109.6087 cm^3

Provided by Chembridge

• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.61