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

• ChemBase编号: 717558
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1ncccc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H18ClN3O2/c1-24-17-6-5-13(8-15(17)19)22-14-9-16(18(22)23)21(11-14)10-12-4-2-3-7-20-12/h2-8,14,16H,9-11H2,1H3/t14-,16-/m0/s1
• InChIKey: WCVXABIWUOPUQL-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.393902
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8037971
• LogD (pH = 7.4): 1.9868824
• Log P: 1.9898
• 摩尔折射率: 91.0103 cm^3
• 极化性: 35.75029 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: 3.2
• LOG S: -2.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3