(1S,5R)-6-(cyclobutylmethyl)-3-[2-(3,4-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 458120
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(c(cc3)OC)OC)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C22H30N2O4/c1-27-19-9-6-16(10-20(19)28-2)11-21(25)23-13-17-7-8-18(14-23)24(22(17)26)12-15-4-3-5-15/h6,9-10,15,17-18H,3-5,7-8,11-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: LFYXKDBFGIGVHZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(3,4-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(3,4-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3,4-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9188762
• LogD (pH = 7.4): 1.9188768
• Log P: 1.9188768
• 摩尔折射率: 105.9953 cm^3
• 极化性: 41.38903 Å^3
• 极化表面积: 59.08 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: 2.35
• LOG S: -4.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6