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

• ChemBase编号: 864761
• 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(C[C@H]1CC2)Cc1c(CC)cccc1)Cc1ncsc1
• Canonical SMILES: CCc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H25N3OS/c1-2-15-5-3-4-6-16(15)9-22-10-17-7-8-19(12-22)23(20(17)24)11-18-13-25-14-21-18/h3-6,13-14,17,19H,2,7-12H2,1H3/t17-,19+/m0/s1
• InChIKey: YPIHNLAQNNSAQL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-ethylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-ethylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-ethylbenzyl)-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): 0.24166185
• LogD (pH = 7.4): 1.9972882
• Log P: 3.09504
• 摩尔折射率: 101.0864 cm^3
• 极化性: 39.14649 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5