(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 603121
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cnccc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccnc1)Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-24-17-5-4-13(19)7-15(17)22-14-8-16(18(22)23)21(11-14)10-12-3-2-6-20-9-12/h2-7,9,14,16H,8,10-11H2,1H3/t14-,16-/m0/s1
• InChIKey: MPNDDHZPQQLHKO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-(3-pyridinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.342768
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5019054
• LogD (pH = 7.4): 1.8999388
• Log P: 1.908328
• 摩尔折射率: 91.5325 cm^3
• 极化性: 35.725075 Å^3
• 极化表面积: 45.67 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: 3.36
• LOG S: -2.03
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3