N-[(2R,3R)-2-ethoxy-1'-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 848005
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)c1oc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1ccc(o1)C#CC(O)(C)C)cccc2
• InChI: InChI=1S/C28H34N2O5/c1-5-23(31)29-24-20-9-7-8-10-21(20)28(25(24)34-6-2)15-17-30(18-16-28)26(32)22-12-11-19(35-22)13-14-27(3,4)33/h7-12,24-25,33H,5-6,15-18H2,1-4H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: IWRXTMPDHWAKMH-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.791142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5386915
• LogD (pH = 7.4): 2.53869
• Log P: 2.5386915
• 摩尔折射率: 131.1537 cm^3
• 极化性: 50.90403 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -7.06
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 4