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

• ChemBase编号: 435591
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1c(cc(cc1)OC)C)Cc1ncsc1
• Canonical SMILES: COc1ccc(c(c1)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H25N3O2S/c1-14-7-19(25-2)6-4-15(14)8-22-9-16-3-5-18(11-22)23(20(16)24)10-17-12-26-13-21-17/h4,6-7,12-13,16,18H,3,5,8-11H2,1-2H3/t16-,18+/m0/s1
• InChIKey: IDAAAGAIBJMCNR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-methoxy-2-methylbenzyl)-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): -0.02818261
• LogD (pH = 7.4): 1.7412709
• Log P: 2.4928002
• 摩尔折射率: 102.9486 cm^3
• 极化性: 39.830227 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: 1.87
• LOG S: -3.51
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5