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

• ChemBase编号: 372429
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-4-25-15(2)11-20(16(25)3)22(28)24-12-17-8-9-19(14-24)26(21(17)27)13-18-7-5-6-10-23-18/h5-7,10-11,17,19H,4,8-9,12-14H2,1-3H3/t17-,19+/m0/s1
• InChIKey: ILFZEHSKWZMLMV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-6-(pyridin-2-ylmethyl)-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): 1.6589985
• LogD (pH = 7.4): 1.6764439
• Log P: 1.6766714
• 摩尔折射率: 109.1115 cm^3
• 极化性: 41.18304 Å^3
• 极化表面积: 58.44 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: 0.8
• LOG S: -1.36
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4