5-methoxy-2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyran-4-one

• ChemBase编号: 633764
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H24N4O4/c1-12-15(21-11-20-12)9-22-6-13-3-4-14(8-22)23(7-13)19(25)17-5-16(24)18(26-2)10-27-17/h5,10-11,13-14H,3-4,6-9H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: GFEAQGRNGHOOHV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8717573
• LogD (pH = 7.4): -0.3879308
• Log P: -0.20020127
• 摩尔折射率: 101.4829 cm^3
• 极化性: 38.102165 Å^3
• 极化表面积: 87.76 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: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.4
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 4