N,N-dimethyl-4-oxo-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide

• ChemBase编号: 696751
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC(=O)N(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-21(2)18(24)7-8-19(25)23-13-16-5-6-17(23)14-22(12-16)11-15-4-3-9-20-10-15/h3-4,9-10,16-17H,5-8,11-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: AFUQNWSROIPYNK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-oxo-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide
• IUPAC传统名: N,N-dimethyl-4-oxo-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butanamide
• 别名: N,N-dimethyl-4-oxo-4-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.763317
• LogD (pH = 7.4): -0.9906426
• Log P: -0.19365752
• 摩尔折射率: 97.0954 cm^3
• 极化性: 37.696762 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -1.52
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5