7-[(3-methoxyphenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 829562
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1(C(=O)c2sc(cc2)C)CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C22H28N2O2S/c1-17-7-8-20(27-17)21(25)24-12-10-22(16-24)9-4-11-23(15-22)14-18-5-3-6-19(13-18)26-2/h3,5-8,13H,4,9-12,14-16H2,1-2H3
• InChIKey: PDRJEFJVTJJWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methoxybenzyl)-2-[(5-methyl-2-thienyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0762467
• LogD (pH = 7.4): 2.8289304
• Log P: 3.9445646
• 摩尔折射率: 110.7334 cm^3
• 极化性: 42.339783 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3