2-ethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 492689
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)CC)CC(C1)c1ncccc1
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H23N3O/c1-2-22-12-16-8-4-3-7-15(16)11-19(22)20(24)23-13-17(14-23)18-9-5-6-10-21-18/h3-10,17,19H,2,11-14H2,1H3
• InChIKey: SVKCXOIBPNJNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-ethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-ethyl-3-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30054176
• LogD (pH = 7.4): 1.9312485
• Log P: 2.2477658
• 摩尔折射率: 94.8252 cm^3
• 极化性: 36.879395 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3