(1S,5R)-3-[(2-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 731288
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(OC)cccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H23N3O2S/c1-24-18-5-3-2-4-14(18)8-21-9-15-6-7-17(11-21)22(19(15)23)10-16-12-25-13-20-16/h2-5,12-13,15,17H,6-11H2,1H3/t15-,17+/m0/s1
• InChIKey: GRJQTXHWZNTTHA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-methoxybenzyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16807972
• LogD (pH = 7.4): 1.5268699
• Log P: 1.9793788
• 摩尔折射率: 97.9074 cm^3
• 极化性: 38.067665 Å^3
• 极化表面积: 45.67 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: 1.41
• LOG S: -3.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5