N-[3-(2,5-dimethylphenoxy)propyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 516328
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(C(=O)N(CCCOc2c(ccc(c2)C)C)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN(C(=O)C1CC2(CN1C)CCNCC2)CCCOc1cc(C)ccc1C
• InChI: InChI=1S/C22H35N3O2/c1-17-6-7-18(2)20(14-17)27-13-5-12-24(3)21(26)19-15-22(16-25(19)4)8-10-23-11-9-22/h6-7,14,19,23H,5,8-13,15-16H2,1-4H3
• InChIKey: PQDCZTMUVQUMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,5-dimethylphenoxy)propyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(2,5-dimethylphenoxy)propyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(2,5-dimethylphenoxy)propyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8629215
• LogD (pH = 7.4): -1.639741
• Log P: 2.2601976
• 摩尔折射率: 110.5745 cm^3
• 极化性: 43.125717 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.5
• LOG S: -4.06
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6