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

• ChemBase编号: 852049
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2c(C)cccc2)[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)c1ccccc1C
• InChI: InChI=1S/C23H28N2O2/c1-17-5-3-4-6-22(17)23(26)25-15-19-7-10-20(25)16-24(14-19)13-18-8-11-21(27-2)12-9-18/h3-6,8-9,11-12,19-20H,7,10,13-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: HNZBOTLAJZHIPM-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2592645
• LogD (pH = 7.4): 3.027694
• Log P: 3.7686672
• 摩尔折射率: 108.9183 cm^3
• 极化性: 41.84517 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4