(3S,4S)-4-methyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine-3,4-diol

• ChemBase编号: 570738
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C16H24N2O4/c1-16(21)6-9-18(11-14(16)19)15(20)13-5-4-12(22-13)10-17-7-2-3-8-17/h4-5,14,19,21H,2-3,6-11H2,1H3/t14-,16-/m0/s1
• InChIKey: HXHHBVXTNQVOKG-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8623302
• LogD (pH = 7.4): -1.1124688
• Log P: -0.4929782
• 摩尔折射率: 82.7415 cm^3
• 极化性: 31.645515 Å^3
• 极化表面积: 77.15 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: 2
• Log P: -0.24
• LOG S: -2.55
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3