7-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 746195
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C18H26N2OS/c1-14-3-6-16(22-14)12-19-10-8-18(13-19)7-2-9-20(17(18)21)11-15-4-5-15/h3,6,15H,2,4-5,7-13H2,1H3
• InChIKey: KQXKFYXIIAJBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(5-methyl-2-thienyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.24148391
• LogD (pH = 7.4): 0.76482445
• Log P: 3.205871
• 摩尔折射率: 91.1018 cm^3
• 极化性: 35.22631 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4