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

• ChemBase编号: 381200
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H23N3OS/c1-14-7-17(13-24-14)19(23)22-11-16-4-5-18(22)12-21(10-16)9-15-3-2-6-20-8-15/h2-3,6-8,13,16,18H,4-5,9-12H2,1H3/t16-,18+/m0/s1
• InChIKey: YVCWOICYNQCCQM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methylthiophene-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methylthiophene-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-3-thienyl)carbonyl]-3-(3-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): 0.27526647
• LogD (pH = 7.4): 2.0210311
• Log P: 2.6215475
• 摩尔折射率: 97.4191 cm^3
• 极化性: 37.07759 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: 1.71
• LOG S: -1.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3