N-[3-(2-methoxyphenyl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 493572
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(C(=O)NCCCc2c(OC)cccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C20H31N3O2/c1-23-15-20(9-12-21-13-10-20)14-17(23)19(24)22-11-5-7-16-6-3-4-8-18(16)25-2/h3-4,6,8,17,21H,5,7,9-15H2,1-2H3,(H,22,24)
• InChIKey: RHJJVUGRLZNRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenyl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(2-methoxyphenyl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(2-methoxyphenyl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.66066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.371935
• LogD (pH = 7.4): -2.1266284
• Log P: 1.6057011
• 摩尔折射率: 100.6096 cm^3
• 极化性: 39.591858 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.05
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6