ethyl 4-(3-phenylpropyl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 337358
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CC21CCC2
• InChI: InChI=1S/C24H33NO3/c1-2-28-22(27)23(11-6-10-19-8-4-3-5-9-19)14-16-25(17-15-23)21(26)20-18-24(20)12-7-13-24/h3-5,8-9,20H,2,6-7,10-18H2,1H3
• InChIKey: LNSBOFOCORHNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3641047
• LogD (pH = 7.4): 4.3641057
• Log P: 4.3641057
• 摩尔折射率: 109.7796 cm^3
• 极化性: 43.186607 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.67
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6