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

• ChemBase编号: 395125
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)CC1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H29N3O2/c1-28-23-6-7-24-21(10-23)9-20(17-29-24)15-27-14-19-4-5-22(27)16-26(13-19)12-18-3-2-8-25-11-18/h2-3,6-11,19,22H,4-5,12-17H2,1H3/t19-,22+/m0/s1
• InChIKey: ULIQYYXBJKZMGG-SIKLNZKXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8520254
• LogD (pH = 7.4): 1.3383721
• Log P: 2.6143894
• 摩尔折射率: 115.9683 cm^3
• 极化性: 45.025566 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.38
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5