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

• ChemBase编号: 465047
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(=O)c2c(ccs2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H23N3OS/c1-14-7-9-24-18(14)19(23)22-11-15-5-6-17(22)13-21(10-15)12-16-4-2-3-8-20-16/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17+/m0/s1
• InChIKey: BMVHJNMXELMVSG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylthiophene-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-methylthiophene-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-methyl-2-thienyl)carbonyl]-3-(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): 1.3000485
• LogD (pH = 7.4): 2.586237
• Log P: 2.7030194
• 摩尔折射率: 96.6659 cm^3
• 极化性: 37.08019 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3