1-(4-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 756350
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3cc(sc3)C(=O)C)C[C@H](C1)CC2
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O2S/c1-13-19(15(3)25-21-13)11-22-7-16-4-5-18(10-22)23(8-16)9-17-6-20(14(2)24)26-12-17/h6,12,16,18H,4-5,7-11H2,1-3H3/t16-,18+/m0/s1
• InChIKey: KPPLXAPIHYAPDB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30330694
• LogD (pH = 7.4): 1.4732778
• Log P: 2.2223272
• 摩尔折射率: 105.5607 cm^3
• 极化性: 40.005005 Å^3
• 极化表面积: 49.58 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5