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

• ChemBase编号: 678684
• 分子式: C20H21ClN2O
• 平均质量: 340.84654
• 单一同位素质量: 340.13424098
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCCc1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C20H21ClN2O/c21-17-10-4-5-11-18(17)23-16-13-19(20(23)24)22(14-16)12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19H,6,9,12-14H2/t16-,19-/m0/s1
• InChIKey: DCOIRQLSOMJNHP-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.371002
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9935806
• LogD (pH = 7.4): 3.9674482
• Log P: 4.0169015
• 摩尔折射率: 96.5822 cm^3
• 极化性: 37.720676 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5