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

• ChemBase编号: 605008
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1c(C)c2c(n1C)cccc2)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C22H25N5O/c1-15-18-5-3-4-6-19(18)25(2)21(15)22(28)27-13-16-7-8-17(27)14-26(12-16)20-11-23-9-10-24-20/h3-6,9-11,16-17H,7-8,12-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: UMABIGGBSUCZDW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-dimethyl-1H-indole-2-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1,3-dimethylindole-2-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1,3-dimethyl-1H-indol-2-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): 2.4944282
• LogD (pH = 7.4): 2.4945362
• Log P: 2.4945374
• 摩尔折射率: 110.2014 cm^3
• 极化性: 42.273327 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2