(1S,5R)-6-(4-methoxy-2-methylbenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 567381
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C24H30N2O3/c1-17-12-22(29-3)10-11-23(17)24(27)26-15-19-4-7-20(26)16-25(14-19)13-18-5-8-21(28-2)9-6-18/h5-6,8-12,19-20H,4,7,13-16H2,1-3H3/t19-,20+/m0/s1
• InChIKey: JHUOKTPALRAJRS-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methoxy-2-methylbenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methoxy-2-methylbenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(4-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1065257
• LogD (pH = 7.4): 2.8745155
• Log P: 3.610996
• 摩尔折射率: 115.3815 cm^3
• 极化性: 44.353176 Å^3
• 极化表面积: 42.01 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: 3.53
• LOG S: -5.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5