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

• ChemBase编号: 479587
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C20H27N5O/c1-4-24-14(2)9-18(15(24)3)20(26)25-12-16-5-6-17(25)13-23(11-16)19-10-21-7-8-22-19/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: LXQXFCWPHFOFDA-DLBZAZTESA-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-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7980582
• LogD (pH = 7.4): 1.7981663
• Log P: 1.7981676
• 摩尔折射率: 104.003 cm^3
• 极化性: 38.38036 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.02
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3