(1S,5R)-6-(2-methoxyethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 689402
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(Cc2c3c(c(cc2)OC)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H30N2O2/c1-25-12-11-24-14-17-7-9-19(24)16-23(13-17)15-18-8-10-22(26-2)21-6-4-3-5-20(18)21/h3-6,8,10,17,19H,7,9,11-16H2,1-2H3/t17-,19+/m0/s1
• InChIKey: OVNHHDVSAWCMDI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(4-methoxy-1-naphthyl)methyl]-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): -0.27446803
• LogD (pH = 7.4): 1.1518564
• Log P: 3.1166782
• 摩尔折射率: 106.4291 cm^3
• 极化性: 42.95388 Å^3
• 极化表面积: 24.94 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: 2.98
• LOG S: -3.32
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6