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

• ChemBase编号: 608318
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)cc(sc1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1csc(c1)C
• InChI: InChI=1S/C21H26N2O2S/c1-15-9-18(14-26-15)21(24)23-12-17-3-6-19(23)13-22(11-17)10-16-4-7-20(25-2)8-5-16/h4-5,7-9,14,17,19H,3,6,10-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: PEEVOIFDFCJHKR-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(5-methylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(5-methylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(5-methyl-3-thienyl)carbonyl]-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): 1.0995274
• LogD (pH = 7.4): 2.8725648
• Log P: 3.6815486
• 摩尔折射率: 106.0392 cm^3
• 极化性: 40.49334 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: 3.12
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4