3-chloro-5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 507813
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H24ClN3O3/c19-16-7-13(8-20-17(16)23)18(24)22-10-12-1-2-15(22)11-21(9-12)14-3-5-25-6-4-14/h7-8,12,14-15H,1-6,9-11H2,(H,20,23)/t12-,15+/m0/s1
• InChIKey: NETAIZMSBJRWTB-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.059561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2472403
• LogD (pH = 7.4): -1.9481577
• Log P: -0.6403679
• 摩尔折射率: 96.7984 cm^3
• 极化性: 37.016853 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.94
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2