7-[2-(benzyloxy)ethyl]-N,N-dimethyl-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 819340
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)N(C)C)CC2(CN(CCC2)CCOCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCOCc1ccccc1)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)19(24)23-12-10-20(17-23)9-6-11-22(16-20)13-14-25-15-18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: XTEPDQMOZLKQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(benzyloxy)ethyl]-N,N-dimethyl-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[2-(benzyloxy)ethyl]-N,N-dimethyl-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-[2-(benzyloxy)ethyl]-N,N-dimethyl-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2612977
• LogD (pH = 7.4): 0.4473275
• Log P: 1.7561504
• 摩尔折射率: 101.1671 cm^3
• 极化性: 39.211193 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.82
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5