5-acetyl-6-methyl-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: 822812
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cc(c(=O)[nH]c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H27N5O3/c1-12-17(14(3)27)6-18(20(28)24-12)21(29)26-8-15-4-5-16(26)9-25(7-15)10-19-13(2)22-11-23-19/h6,11,15-16H,4-5,7-10H2,1-3H3,(H,22,23)(H,24,28)/t15-,16+/m0/s1
• InChIKey: VVWBGRRMDGDWSI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.18931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5142596
• LogD (pH = 7.4): -0.9505254
• Log P: -0.7141533
• 摩尔折射率: 111.0125 cm^3
• 极化性: 41.588417 Å^3
• 极化表面积: 98.4 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: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.48
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 4