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

• ChemBase编号: 577266
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(C(=O)NCc2ccccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccccc1)CCN(CC2)C
• InChI: InChI=1S/C20H31N3O/c1-3-11-23-16-20(9-12-22(2)13-10-20)14-18(23)19(24)21-15-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3,(H,21,24)
• InChIKey: PJIOIIVUVCNCLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1926174
• LogD (pH = 7.4): -1.5862436
• Log P: 2.2925208
• 摩尔折射率: 99.3577 cm^3
• 极化性: 38.93031 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5