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

• ChemBase编号: 839227
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-14-11-19(15(2)24(14)17-7-5-4-6-8-17)21(26)23-12-16-9-10-18(13-23)22(3)20(16)25/h4-8,11,16,18H,9-10,12-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: KNECCJWTOPDNDY-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.389549
• LogD (pH = 7.4): 2.3895493
• Log P: 2.3895493
• 摩尔折射率: 112.5263 cm^3
• 极化性: 39.153244 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2