(1R,5R)-3-cyclobutanecarbonyl-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 508304
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-15-19-10-16(7-9-21(19)27-2)11-23-12-17-6-8-20(23)14-24(13-17)22(25)18-4-3-5-18/h7,9-10,17-18,20H,3-6,8,11-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: WYVMPWRMMNYSKJ-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[4-methoxy-3-(methoxymethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15775387
• LogD (pH = 7.4): 1.9028155
• Log P: 2.501213
• 摩尔折射率: 106.7739 cm^3
• 极化性: 41.699757 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6