(1S,5R)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 659884
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O/c1-4-25-16(2)11-21(17(25)3)22(27)26-14-19-5-6-20(26)15-24(13-19)12-18-7-9-23-10-8-18/h7-11,19-20H,4-6,12-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: ROCAKOPOVAFFJI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3413284
• LogD (pH = 7.4): 1.4338588
• Log P: 2.2547355
• 摩尔折射率: 109.9605 cm^3
• 极化性: 41.496334 Å^3
• 极化表面积: 41.37 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: 1.58
• LOG S: -1.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4