6-[(5-methylthiophen-2-yl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 336030
• 分子式: C23H30N2OS
• 平均质量: 382.5621
• 单一同位素质量: 382.20788459
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(s1)CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C23H30N2OS/c1-18-9-10-20(27-18)17-25-14-11-23(12-15-25)16-21(23)22(26)24-13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,21H,5,8,11-17H2,1H3,(H,24,26)
• InChIKey: XNSJMUTUYCHNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-methylthiophen-2-yl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(5-methylthiophen-2-yl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(5-methyl-2-thienyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.846889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3377239
• LogD (pH = 7.4): 2.9258308
• Log P: 4.544272
• 摩尔折射率: 112.8378 cm^3
• 极化性: 43.714874 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.06
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7