(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 423551
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H24N4O3S/c1-12-15(21-11-20-12)9-22-6-13-2-3-14(8-22)23(7-13)19(24)18-17-16(10-27-18)25-4-5-26-17/h10-11,13-14H,2-9H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: PZHMEEKAPPYELU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9874987
• LogD (pH = 7.4): 0.56073743
• Log P: 0.7718322
• 摩尔折射率: 102.685 cm^3
• 极化性: 39.165833 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.48
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3