N,N-dimethyl-2-[(1S,5R)-3-[(1-methyl-1H-indol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 485419
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(c4c(c3)cccc4)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-22(2)20(26)14-25-17-9-8-16(21(25)27)11-24(12-17)13-18-10-15-6-4-5-7-19(15)23(18)3/h4-7,10,16-17H,8-9,11-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: LNABHDGPTFEAIR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[(1-methyl-1H-indol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-[(1-methylindol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(1-methyl-1H-indol-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.221766
• LogD (pH = 7.4): 0.503668
• Log P: 1.0331444
• 摩尔折射率: 105.7063 cm^3
• 极化性: 41.875793 Å^3
• 极化表面积: 48.79 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.95
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4