(4S)-4-(methoxymethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 576911
• 分子式: C16H25NO5
• 平均质量: 311.3734
• 单一同位素质量: 311.17327291
• SMILES: N1(C(=O)c2oc(cc2)COC)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC[C@@](C(C1)(C)C)(O)COC
• InChI: InChI=1S/C16H25NO5/c1-15(2)10-17(8-7-16(15,19)11-21-4)14(18)13-6-5-12(22-13)9-20-3/h5-6,19H,7-11H2,1-4H3/t16-/m1/s1
• InChIKey: RCURKGIEJNAYIN-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-1-[5-(methoxymethyl)-2-furoyl]-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29379067
• LogD (pH = 7.4): 0.29379037
• Log P: 0.2937907
• 摩尔折射率: 82.182 cm^3
• 极化性: 31.629202 Å^3
• 极化表面积: 72.14 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: 1
• Log P: 0.72
• LOG S: -2.09
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5