(1S,5R)-6-[2-(2-ethoxyethoxy)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 724413
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2c(OCCOCC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H28N2O3/c1-3-23-10-11-24-18-7-5-4-6-17(18)19(22)21-13-15-8-9-16(21)14-20(2)12-15/h4-7,15-16H,3,8-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: LDVFEWFQMYPEOR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(2-ethoxyethoxy)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(2-ethoxyethoxy)benzoyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(2-ethoxyethoxy)benzoyl]-3-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): -0.83228016
• LogD (pH = 7.4): 0.941405
• Log P: 1.8406051
• 摩尔折射率: 95.0566 cm^3
• 极化性: 36.69786 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: 1.62
• LOG S: -3.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6