(3R,4R)-4-ethyl-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidine-3,4-diol

• ChemBase编号: 749784
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)cc2c(cc1OC)CCC2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cc2CCCc2cc1OC
• InChI: InChI=1S/C18H25NO4/c1-3-18(22)7-8-19(11-16(18)20)17(21)14-9-12-5-4-6-13(12)10-15(14)23-2/h9-10,16,20,22H,3-8,11H2,1-2H3/t16-,18-/m1/s1
• InChIKey: PFGCNJVSGPPZDX-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5521164
• LogD (pH = 7.4): 1.552116
• Log P: 1.5521165
• 摩尔折射率: 88.2578 cm^3
• 极化性: 33.74134 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3