propyl 2-[(3-cyanophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase编号: 477864
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)OCCC)CC2(CN(Cc3cc(C#N)ccc3)CC2)CCC1
• Canonical SMILES: CCCOC(=O)N1CCCC2(C1)CCN(C2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C20H27N3O2/c1-2-11-25-19(24)23-9-4-7-20(16-23)8-10-22(15-20)14-18-6-3-5-17(12-18)13-21/h3,5-6,12H,2,4,7-11,14-16H2,1H3
• InChIKey: IKMCSNVJJHHAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-[(3-cyanophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC传统名: propyl 2-[(3-cyanophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• 别名: propyl 2-(3-cyanobenzyl)-2,7-diazaspiro[4.5]decane-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24791808
• LogD (pH = 7.4): 2.0123634
• Log P: 3.0440369
• 摩尔折射率: 98.2713 cm^3
• 极化性: 38.063824 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.24
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 5