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

• ChemBase编号: 617994
• 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(CCCOc2cc(ccc2)CC)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)C1CC2(CN1C)CCNCC2)C
• InChI: InChI=1S/C22H35N3O2/c1-4-18-7-5-8-19(15-18)27-14-6-13-24(2)21(26)20-16-22(17-25(20)3)9-11-23-12-10-22/h5,7-8,15,20,23H,4,6,9-14,16-17H2,1-3H3
• InChIKey: VFKSKQSECVDEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(3-ethylphenoxy)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): -3.9317741
• LogD (pH = 7.4): -1.7085936
• Log P: 2.191345
• 摩尔折射率: 110.1343 cm^3
• 极化性: 43.20251 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7