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

• ChemBase编号: 599999
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-4-7-17(19(26)23(13)3)20(27)25-9-15-5-6-16(25)10-24(8-15)11-18-14(2)21-12-22-18/h4,7,12,15-16H,5-6,8-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: KQNZYUHVDIVPFT-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7071936
• LogD (pH = 7.4): -0.8757989
• Log P: -0.2551566
• 摩尔折射率: 106.3589 cm^3
• 极化性: 39.65478 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.97
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3