benzyl (1S,5R)-3-[(dimethylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 504094
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)OCc2ccccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-20(2)18(23)13-21-10-16-8-9-17(12-21)22(11-16)19(24)25-14-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZBUDAPAHGSKCKS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: benzyl (1S,5R)-3-[(dimethylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: benzyl (1S,5R)-3-[(dimethylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: benzyl (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36652142
• LogD (pH = 7.4): 1.0991937
• Log P: 1.2964267
• 摩尔折射率: 96.0672 cm^3
• 极化性: 37.447987 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.18
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5