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

• ChemBase编号: 526880
• 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(Cc3ncccc3)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C19H28N4O3/c1-21(12-16-5-3-4-8-20-16)14-18(24)22-11-15-6-7-17(13-22)23(19(15)25)9-10-26-2/h3-5,8,15,17H,6-7,9-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: WSDDJPLXWFQLPI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{2-[methyl(pyridin-2-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-2-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[N-methyl-N-(2-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): -0.94091684
• LogD (pH = 7.4): -0.40614498
• Log P: -0.3924709
• 摩尔折射率: 98.21 cm^3
• 极化性: 38.404575 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