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

• ChemBase编号: 498117
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(nccc2)cc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C21H26N4O2/c1-23(2)20(26)14-25-18-7-6-17(21(25)27)12-24(13-18)11-15-5-8-19-16(10-15)4-3-9-22-19/h3-5,8-10,17-18H,6-7,11-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: WXLLEHZLCPEHSG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(quinolin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(quinolin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(6-quinolinylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4983615
• LogD (pH = 7.4): 0.27361333
• Log P: 0.9483598
• 摩尔折射率: 103.7669 cm^3
• 极化性: 41.526684 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4