3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 487269
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H27N7O/c1-12-16(20-11-19-12)10-24-7-14-3-4-15(9-24)25(8-14)18(26)6-5-17-21-13(2)22-23-17/h11,14-15H,3-10H2,1-2H3,(H,19,20)(H,21,22,23)/t14-,15+/m0/s1
• InChIKey: ZKOHPYFSTVWNQG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• Log P: -0.4
• LOG S: -2.77
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 100.4014 cm^3
• 极化性: 37.745747 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.155636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.675083
• LogD (pH = 7.4): -0.7794605
• Log P: -0.42039707