(1R,5R)-6-[2-(2-methoxyphenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 704371
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)COc3c(OC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O4/c1-20(2)19(24)21-10-14-8-9-15(12-21)22(11-14)18(23)13-26-17-7-5-4-6-16(17)25-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: IOVUJURSDHDNNV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2-methoxyphenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(2-methoxyphenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2-methoxyphenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.536089
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53420234
• LogD (pH = 7.4): 0.53420275
• Log P: 0.53420275
• 摩尔折射率: 97.2974 cm^3
• 极化性: 37.752228 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.08
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4