(3S,5R)-1-benzyl-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-5-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 529766
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C27H34N2O2/c30-27(29-13-4-5-14-29)25-15-22(18-28(19-25)17-21-7-2-1-3-8-21)20-31-26-12-11-23-9-6-10-24(23)16-26/h1-3,7-8,11-12,16,22,25H,4-6,9-10,13-15,17-20H2/t22-,25+/m0/s1
• InChIKey: JVOZETGPVZXFAL-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-benzyl-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: (3S,5R)-1-benzyl-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-5-(pyrrolidine-1-carbonyl)piperidine
• 别名: (3S,5R)-1-benzyl-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-5-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2527304
• LogD (pH = 7.4): 2.795763
• Log P: 4.501556
• 摩尔折射率: 125.4278 cm^3
• 极化性: 48.631687 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6