(1S,5R)-6-(2-methoxyethyl)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 474580
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=O)N([C@H]2CN(C(=O)CN(Cc3cnccc3)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H28N4O3/c1-21(11-15-4-3-7-20-10-15)14-18(24)22-12-16-5-6-17(13-22)23(19(16)25)8-9-26-2/h3-4,7,10,16-17H,5-6,8-9,11-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: JUDSXGDRRPISLS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7314029
• LogD (pH = 7.4): -0.55894035
• Log P: -0.4739428
• 摩尔折射率: 98.7322 cm^3
• 极化性: 38.40375 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -1.86
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7