3,5-dimethyl-2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 563249
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c([nH]cc(c1=O)C)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H26N4OS/c1-13-5-20-18(14(2)19(13)24)10-23-7-15-3-4-17(23)9-22(6-15)8-16-11-25-12-21-16/h5,11-12,15,17H,3-4,6-10H2,1-2H3,(H,20,24)/t15-,17+/m0/s1
• InChIKey: LHCZTZHCJVTWMX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52996325
• LogD (pH = 7.4): 1.217714
• Log P: 1.8107054
• 摩尔折射率: 102.5905 cm^3
• 极化性: 39.157818 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.57
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4