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

• ChemBase编号: 475428
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1c(OC)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCOc1ccccc1OC
• InChI: InChI=1S/C24H32N2O3/c1-27-22-11-8-19(9-12-22)15-25-16-20-7-10-21(18-25)26(17-20)13-14-29-24-6-4-3-5-23(24)28-2/h3-6,8-9,11-12,20-21H,7,10,13-18H2,1-2H3/t20-,21+/m0/s1
• InChIKey: XAQCEMPOZKHOPH-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(2-methoxyphenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(2-methoxyphenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[2-(2-methoxyphenoxy)ethyl]-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): -0.0032349348
• LogD (pH = 7.4): 2.201442
• Log P: 3.6605554
• 摩尔折射率: 115.9508 cm^3
• 极化性: 45.655056 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.19
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8