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

• ChemBase编号: 351591
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C20H25N3OS/c1-14-3-4-15(2)17(7-14)9-22-8-16-5-6-19(11-22)23(20(16)24)10-18-12-25-13-21-18/h3-4,7,12-13,16,19H,5-6,8-11H2,1-2H3/t16-,19+/m0/s1
• InChIKey: SEKKVNJKRADMBY-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2,5-dimethylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2,5-dimethylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,5-dimethylbenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27167374
• LogD (pH = 7.4): 2.0193286
• Log P: 3.163893
• 摩尔折射率: 101.5266 cm^3
• 极化性: 39.069748 Å^3
• 极化表面积: 36.44 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: 2.41
• LOG S: -3.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4