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

• ChemBase编号: 400958
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H25N3O2/c22-17-7-5-15(8-19-17)18(23)21-11-14-4-6-16(12-21)20(10-14)9-13-2-1-3-13/h5,7-8,13-14,16H,1-4,6,9-12H2,(H,19,22)/t14-,16-/m1/s1
• InChIKey: NFKFQIVIZCLCIY-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.617275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6324332
• LogD (pH = 7.4): -1.2967411
• Log P: 0.542364
• 摩尔折射率: 90.0746 cm^3
• 极化性: 34.4304 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: 0.68
• LOG S: -2.08
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3