(1S,5R)-6-[2-(3-methoxyphenoxy)ethyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 418377
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1cc(OC)ccc1)C1CCOCC1
• Canonical SMILES: COc1cccc(c1)OCCN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-24-20-3-2-4-21(13-20)26-12-9-22-14-17-5-6-19(22)16-23(15-17)18-7-10-25-11-8-18/h2-4,13,17-19H,5-12,14-16H2,1H3/t17-,19-/m1/s1
• InChIKey: XIOHUAFSJXMXDU-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(3-methoxyphenoxy)ethyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(3-methoxyphenoxy)ethyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(3-methoxyphenoxy)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -2.0737083
• LogD (pH = 7.4): 0.28241113
• Log P: 2.0549397
• 摩尔折射率: 103.3505 cm^3
• 极化性: 40.863804 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6