N-benzyl-N-ethyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 531409
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1ccccc1
• InChI: InChI=1S/C19H29N3O/c1-3-22(14-16-7-5-4-6-8-16)18(23)17-13-19(15-21(17)2)9-11-20-12-10-19/h4-8,17,20H,3,9-15H2,1-2H3
• InChIKey: JZGGCKOBYWIWOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.5194025
• LogD (pH = 7.4): -2.297823
• Log P: 1.6106266
• 摩尔折射率: 94.4357 cm^3
• 极化性: 37.085224 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.69
• LOG S: -2.94
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4