3-[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 751616
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)CCC(=O)NCc1occc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c20-13-3-1-4-14(9-13)23-15-10-17(19(23)25)22(12-15)7-6-18(24)21-11-16-5-2-8-26-16/h1-5,8-9,15,17H,6-7,10-12H2,(H,21,24)/t15-,17-/m0/s1
• InChIKey: DJCFFQCNRJOWLM-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(furan-2-ylmethyl)propanamide
• 别名: 3-[(1S*,4S*)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.226285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4007351
• LogD (pH = 7.4): 1.4197072
• Log P: 1.4756479
• 摩尔折射率: 97.12 cm^3
• 极化性: 37.742485 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 1.79
• LOG S: -3.45
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6