(1S,5R)-6-(2-methoxyethyl)-3-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 401281
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2n(ccc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C16H23N3O3/c1-17-7-3-4-14(17)16(21)18-10-12-5-6-13(11-18)19(15(12)20)8-9-22-2/h3-4,7,12-13H,5-6,8-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ASCDUEBTVKDVHE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(1-methylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20549355
• LogD (pH = 7.4): 0.20549378
• Log P: 0.20549378
• 摩尔折射率: 83.051 cm^3
• 极化性: 31.533321 Å^3
• 极化表面积: 54.78 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: -1.22
• LOG S: -1.7
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4