N-[(3,4-dimethylphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 780999
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(C(=O)NCc2cc(c(cc2)C)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccc(c(c1)C)C)CCN(CC2)C
• InChI: InChI=1S/C22H35N3O/c1-5-10-25-16-22(8-11-24(4)12-9-22)14-20(25)21(26)23-15-19-7-6-17(2)18(3)13-19/h6-7,13,20H,5,8-12,14-16H2,1-4H3,(H,23,26)
• InChIKey: JTMQZHSNGMICMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(3,4-dimethylbenzyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.814198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.185927
• LogD (pH = 7.4): -0.5887021
• Log P: 3.3193636
• 摩尔折射率: 109.4401 cm^3
• 极化性: 42.462128 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: 3.24
• LOG S: -4.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5