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

• ChemBase编号: 362567
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)c2ncsc2)[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)c1ncsc1
• InChI: InChI=1S/C19H23N3O2S/c1-24-17-6-3-14(4-7-17)8-21-9-15-2-5-16(11-21)22(10-15)19(23)18-12-25-13-20-18/h3-4,6-7,12-13,15-16H,2,5,8-11H2,1H3/t15-,16+/m0/s1
• InChIKey: JZOQLHFICGKFFN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(1,3-thiazol-4-ylcarbonyl)-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): -0.14003666
• LogD (pH = 7.4): 1.6207501
• Log P: 2.2998888
• 摩尔折射率: 98.7135 cm^3
• 极化性: 37.870064 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4