4-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-N-propylaniline

• ChemBase编号: 861940
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)c1ccc(NCCC)cc1
• Canonical SMILES: CCCNc1ccc(cc1)C(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C19H29N3O/c1-3-11-20-17-6-4-16(5-7-17)18(23)22-13-9-19(10-14-22)8-12-21(2)15-19/h4-7,20H,3,8-15H2,1-2H3
• InChIKey: DKJRIWLGMUZCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-N-propylaniline
• IUPAC传统名: 4-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-N-propylaniline
• 别名: 4-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-N-propylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3698305
• LogD (pH = 7.4): -0.040185753
• Log P: 2.0152216
• 摩尔折射率: 97.3318 cm^3
• 极化性: 36.47107 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: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4