(1R,5R)-6-[2-(4-methoxyphenoxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 377381
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-6-8-21(9-7-20)28-12-11-24-14-17-4-5-19(24)16-25(15-17)22(26)18-3-2-10-23-13-18/h2-3,6-10,13,17,19H,4-5,11-12,14-16H2,1H3/t17-,19-/m1/s1
• InChIKey: DPHHXZGJOWAUBM-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(4-methoxyphenoxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(4-methoxyphenoxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(4-methoxyphenoxy)ethyl]-3-(3-pyridinylcarbonyl)-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): -0.41267473
• LogD (pH = 7.4): 1.339601
• Log P: 1.9571499
• 摩尔折射率: 107.6598 cm^3
• 极化性: 41.694946 Å^3
• 极化表面积: 54.9 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: 1.76
• LOG S: -3.48
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6