(1R,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 735719
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C22H27N5O/c1-15-19-9-18(28-2)5-6-20(19)25-21(15)14-26-11-16-3-4-17(26)13-27(12-16)22-10-23-7-8-24-22/h5-10,16-17,25H,3-4,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KVJYJKMEWOLFLO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 17.04248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8503695
• LogD (pH = 7.4): 2.4496918
• Log P: 2.7565944
• 摩尔折射率: 111.4388 cm^3
• 极化性: 43.567783 Å^3
• 极化表面积: 57.28 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.33
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4