(1R,5R)-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 497254
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2nccnc2)C[C@@H]2N(CC3=Cc4c(OC3)c(OC)ccc4)C[C@H](C1)CC2
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C22H26N4O2/c1-27-20-4-2-3-18-9-17(15-28-22(18)20)13-25-11-16-5-6-19(25)14-26(12-16)21-10-23-7-8-24-21/h2-4,7-10,16,19H,5-6,11-15H2,1H3/t16-,19-/m1/s1
• InChIKey: DIKWHEQTFSHPAM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(8-methoxy-2H-chromen-3-yl)methyl]-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39651158
• LogD (pH = 7.4): 1.375197
• Log P: 2.1578214
• 摩尔折射率: 110.0108 cm^3
• 极化性: 41.893894 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.82
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4