(1S,5R)-6-(2-methoxyethyl)-3-(5-methyl-4-phenylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 754932
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(c(sc1)C)c1ccccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C22H26N2O3S/c1-15-20(16-6-4-3-5-7-16)19(14-28-15)22(26)23-12-17-8-9-18(13-23)24(21(17)25)10-11-27-2/h3-7,14,17-18H,8-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: WJQHIMUCEDBIHZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(5-methyl-4-phenylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(5-methyl-4-phenylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-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): 3.0554605
• LogD (pH = 7.4): 3.0554607
• Log P: 3.0554607
• 摩尔折射率: 110.8163 cm^3
• 极化性: 43.38717 Å^3
• 极化表面积: 49.85 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: 2.2
• LOG S: -3.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5