N-[(2R,3R)-2-ethoxy-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 325796
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCC)NC(=O)CC
• InChI: InChI=1S/C27H36N2O4/c1-3-24(31)28-25-22-7-5-6-8-23(22)27(26(25)32-4-2)13-15-29(16-14-27)19-20-9-11-21(12-10-20)33-18-17-30/h5-12,25-26,30H,3-4,13-19H2,1-2H3,(H,28,31)/t25-,26+/m1/s1
• InChIKey: RVMUOKXHTJUTOJ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[4-(2-hydroxyethoxy)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.462525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12644322
• LogD (pH = 7.4): 1.8869637
• Log P: 2.950429
• 摩尔折射率: 129.8069 cm^3
• 极化性: 50.800823 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.22
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6