5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1,2-dihydropyridin-2-one

• ChemBase编号: 343173
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H22ClN3O2/c21-18-8-16(9-22-19(18)25)20(26)24-12-15-6-7-17(13-24)23(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15,17H,6-7,10-13H2,(H,22,25)/t15-,17-/m1/s1
• InChIKey: ORPRAAJDDNKSGO-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one
• 别名: 5-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3-chloro-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.329057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0467312
• LogD (pH = 7.4): 0.6830097
• Log P: 1.5885082
• 摩尔折射率: 102.9355 cm^3
• 极化性: 39.227806 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.68
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3