(1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 570438
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(Cl)cccc1)C(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O4/c1-26-14-7-12(8-15(10-14)27-2)19(24)22-11-13-9-18(22)20(25)23(13)17-6-4-3-5-16(17)21/h3-8,10,13,18H,9,11H2,1-2H3/t13-,18-/m0/s1
• InChIKey: REDZQGANAAGZOH-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-chlorophenyl)-5-(3,5-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.123812
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.324925
• LogD (pH = 7.4): 2.3249247
• Log P: 2.324925
• 摩尔折射率: 100.4817 cm^3
• 极化性: 38.66953 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.7
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2