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

• ChemBase编号: 490770
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)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)CC1CCC1
• InChI: InChI=1S/C18H24ClN3O2/c19-16-6-14(7-20-17(16)23)18(24)22-10-13-4-5-15(11-22)21(9-13)8-12-2-1-3-12/h6-7,12-13,15H,1-5,8-11H2,(H,20,23)/t13-,15-/m1/s1
• InChIKey: MZOZHWUHBIILET-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-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: 9.030505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9638884
• LogD (pH = 7.4): -0.6134591
• Log P: 0.67806065
• 摩尔折射率: 94.8659 cm^3
• 极化性: 36.293846 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: 0.87
• LOG S: -2.49
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3