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

• ChemBase编号: 665693
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1(C(C(=O)NCCc2sccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1cccs1)CCN(CC2)C
• InChI: InChI=1S/C19H31N3OS/c1-3-10-22-15-19(7-11-21(2)12-8-19)14-17(22)18(23)20-9-6-16-5-4-13-24-16/h4-5,13,17H,3,6-12,14-15H2,1-2H3,(H,20,23)
• InChIKey: CQQDUJNKCFRRKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.978619
• LogD (pH = 7.4): -1.3669802
• Log P: 2.4940634
• 摩尔折射率: 101.113 cm^3
• 极化性: 39.403934 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.73807
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.33
• LOG S: -3.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3