N-[(5-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 579914
• 分子式: C15H26N2O4S
• 平均质量: 330.44294
• 单一同位素质量: 330.16132832
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1C[C@H]([C@](CC1)(O)C)C)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H26N2O4S/c1-12-9-17(8-7-15(12,2)18)11-14-6-5-13(21-14)10-16(3)22(4,19)20/h5-6,12,18H,7-11H2,1-4H3/t12-,15+/m1/s1
• InChIKey: YONLFHFPWRLPTR-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.718034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1959693
• LogD (pH = 7.4): -1.4367403
• Log P: -0.36381993
• 摩尔折射率: 86.0629 cm^3
• 极化性: 34.213913 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.02
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4