7-(cyclopropylmethyl)-2-[5-(methoxymethyl)thiophene-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 396849
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2sc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-24-12-15-5-6-16(25-15)17(22)21-10-8-19(13-21)7-2-9-20(18(19)23)11-14-3-4-14/h5-6,14H,2-4,7-13H2,1H3
• InChIKey: SDMOCIATKOVXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[5-(methoxymethyl)thiophene-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[5-(methoxymethyl)thiophene-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[5-(methoxymethyl)-2-thienyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9248208
• LogD (pH = 7.4): 1.9248221
• Log P: 1.9248221
• 摩尔折射率: 97.7258 cm^3
• 极化性: 37.36932 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.14
• LOG S: -3.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4