(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 326066
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H27N3O2/c1-12-7-20-17(13(2)18(12)23)11-21-9-15-5-6-16(10-21)22(19(15)24)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: PAIQHXMITLCADY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.837891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2583292
• LogD (pH = 7.4): 1.2450465
• Log P: 1.467009
• 摩尔折射率: 94.9069 cm^3
• 极化性: 36.27035 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4