1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)methanesulfonamide

• ChemBase编号: 509786
• 分子式: C31H37N3O4S
• 平均质量: 547.70818
• 单一同位素质量: 547.25047768
• SMILES: S(=O)(=O)(C[C@@]12C([C@@H](CC1=O)CC2)(C)C)N(Cc1cc(OCCCc2ccncc2)ccc1)Cc1ccncc1
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCCc1ccncc1)(C)C
• InChI: InChI=1S/C31H37N3O4S/c1-30(2)27-8-13-31(30,29(35)20-27)23-39(36,37)34(21-25-11-16-33-17-12-25)22-26-5-3-7-28(19-26)38-18-4-6-24-9-14-32-15-10-24/h3,5,7,9-12,14-17,19,27H,4,6,8,13,18,20-23H2,1-2H3/t27-,31-/m1/s1
• InChIKey: FNPQWRLOECXGOT-DLFZDVPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
• IUPAC传统名: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
• 别名: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]-N-(4-pyridinylmethyl)-N-{3-[3-(4-pyridinyl)propoxy]benzyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.963198
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7134213
• LogD (pH = 7.4): 4.1594367
• Log P: 4.1687164
• 摩尔折射率: 151.3327 cm^3
• 极化性: 59.858814 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.77
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 11