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

• ChemBase编号: 459304
• 分子式: C31H36N2O2
• 平均质量: 468.62974
• 单一同位素质量: 468.2776784
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H36N2O2/c34-31(33-14-3-4-15-33)29-17-24(22-35-30-13-12-26-8-5-9-28(26)18-30)20-32(21-29)19-23-10-11-25-6-1-2-7-27(25)16-23/h1-2,6-7,10-13,16,18,24,29H,3-5,8-9,14-15,17,19-22H2/t24-,29+/m0/s1
• InChIKey: MWLKGPBAWAXKEX-PWUYWRBVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• 别名: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(2-naphthylmethyl)-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): 2.1684325
• LogD (pH = 7.4): 3.6019652
• Log P: 5.4910326
• 摩尔折射率: 141.878 cm^3
• 极化性: 56.188763 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 6.09
• LOG S: -5.66
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6