1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 453446
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(C(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H25N5O2/c1-13-16(21-12-20-13)11-23-8-14-5-6-15(10-23)24(9-14)19(26)18(25)17-4-3-7-22(17)2/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: OTKWCCMPFLEXOY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-{(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

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): -1.2272981
• LogD (pH = 7.4): 0.24626294
• Log P: 0.4290384
• 摩尔折射率: 99.3122 cm^3
• 极化性: 37.729763 Å^3
• 极化表面积: 74.23 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: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.46
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4