N-[2-(3-chlorophenyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 578181
• 分子式: C18H26ClN3O
• 平均质量: 335.87154
• 单一同位素质量: 335.17644015
• SMILES: N1(C(C(=O)NCCc2cc(Cl)ccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1cccc(c1)Cl)CCNCC2
• InChI: InChI=1S/C18H26ClN3O/c1-22-13-18(6-9-20-10-7-18)12-16(22)17(23)21-8-5-14-3-2-4-15(19)11-14/h2-4,11,16,20H,5-10,12-13H2,1H3,(H,21,23)
• InChIKey: RVNARMHPSRUABH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.0656056
• LogD (pH = 7.4): -1.8212621
• Log P: 1.9228485
• 摩尔折射率: 94.3502 cm^3
• 极化性: 37.09025 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.18
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4