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

• ChemBase编号: 784201
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(OCCOCC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C19H28N2O3/c1-3-23-9-10-24-18-6-4-5-16(11-18)19(22)21-13-15-7-8-17(14-21)20(2)12-15/h4-6,11,15,17H,3,7-10,12-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: NLRMGJCYYLMELY-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-(2-ethoxyethoxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[3-(2-ethoxyethoxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[3-(2-ethoxyethoxy)benzoyl]-6-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): -0.89222
• LogD (pH = 7.4): 0.87853336
• Log P: 1.8406051
• 摩尔折射率: 95.0566 cm^3
• 极化性: 36.695797 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: 1.91
• LOG S: -3.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6