(1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 573470
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)[C@@H]2CN(Cc3cc(c(cc3C)OC)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H30N2O2/c1-14-9-20(25-3)15(2)8-18(14)12-22-11-17-6-7-19(13-22)23(21(17)24)10-16-4-5-16/h8-9,16-17,19H,4-7,10-13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: PECGJJWFCHNYRY-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(4-methoxy-2,5-dimethylbenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5009602
• LogD (pH = 7.4): 2.2619221
• Log P: 3.322061
• 摩尔折射率: 100.633 cm^3
• 极化性: 39.02057 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5