(1R,5R)-3-(4-ethyl-5-methylthiophene-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 790711
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ncccc2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H27N3OS/c1-3-19-15(2)26-14-20(19)21(25)24-11-16-7-8-18(13-24)23(10-16)12-17-6-4-5-9-22-17/h4-6,9,14,16,18H,3,7-8,10-13H2,1-2H3/t16-,18-/m1/s1
• InChIKey: MHGREYCHLWKCAZ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-ethyl-5-methylthiophene-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-ethyl-5-methylthiophene-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.262386
• LogD (pH = 7.4): 3.545295
• Log P: 3.6610093
• 摩尔折射率: 106.5391 cm^3
• 极化性: 40.675816 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: 2.71
• LOG S: -2.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4