8-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 818415
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1(C(C(=O)NCc2sc(cc2)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccc(s1)C)CCN(CC2)C
• InChI: InChI=1S/C19H31N3OS/c1-4-9-22-14-19(7-10-21(3)11-8-19)12-17(22)18(23)20-13-16-6-5-15(2)24-16/h5-6,17H,4,7-14H2,1-3H3,(H,20,23)
• InChIKey: INBKBNKIEMLWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-[(5-methyl-2-thienyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.588194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4017048
• LogD (pH = 7.4): -0.7340304
• Log P: 2.851263
• 摩尔折射率: 101.3039 cm^3
• 极化性: 39.32301 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: 2.46
• LOG S: -3.85
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5