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

• ChemBase编号: 820507
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(cc(c1)OC)OC)CC1CCC1
• Canonical SMILES: COc1cc(CN2C[C@@H]3CC[C@H](C2)N(C3=O)CC2CCC2)cc(c1)OC
• InChI: InChI=1S/C21H30N2O3/c1-25-19-8-16(9-20(10-19)26-2)11-22-13-17-6-7-18(14-22)23(21(17)24)12-15-4-3-5-15/h8-10,15,17-18H,3-7,11-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: COZGILFJICKTIB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(3,5-dimethoxybenzyl)-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): 0.5840611
• LogD (pH = 7.4): 2.2241838
• Log P: 2.5821157
• 摩尔折射率: 101.6148 cm^3
• 极化性: 39.848278 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: 2.75
• LOG S: -4.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6