N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 343541
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1C(C(=O)NCCc2cc(OCCC(C)C)ccc2)CC2(C1)CCNCC2
• Canonical SMILES: CC(CCOc1cccc(c1)CCNC(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)7-13-27-19-5-3-4-18(14-19)6-10-24-21(26)20-15-22(16-25-20)8-11-23-12-9-22/h3-5,14,17,20,23,25H,6-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: WLVZOPAEECJZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.455368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.051782
• LogD (pH = 7.4): -2.7623024
• Log P: 2.3890026
• 摩尔折射率: 109.1361 cm^3
• 极化性: 43.27859 Å^3
• 极化表面积: 62.39 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: 4
• 质子供体: 3
• Log P: 2.66
• LOG S: -4.2
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8