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

• ChemBase编号: 737099
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C24H36N2O2/c1-18(2)14-25-15-19(12-22(16-25)24(27)26-10-3-4-11-26)17-28-23-9-8-20-6-5-7-21(20)13-23/h8-9,13,18-19,22H,3-7,10-12,14-17H2,1-2H3/t19-,22+/m0/s1
• InChIKey: HDTKFOWEJCCISB-SIKLNZKXSA-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-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine
• 别名: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-isobutyl-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): 0.58047116
• LogD (pH = 7.4): 1.628058
• Log P: 4.0213857
• 摩尔折射率: 114.5594 cm^3
• 极化性: 44.552227 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: 5.06
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5