7-(cyclobutylmethyl)-2-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 590182
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(sc(nn1)C(C)C)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nnc(s1)C(C)C)CC1CCC1
• InChI: InChI=1S/C18H28N4OS/c1-13(2)15-19-20-17(24-15)22-10-8-18(12-22)7-4-9-21(16(18)23)11-14-5-3-6-14/h13-14H,3-12H2,1-2H3
• InChIKey: WDKRYGMTCPYCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0842109
• LogD (pH = 7.4): 3.0842273
• Log P: 3.0842276
• 摩尔折射率: 98.0891 cm^3
• 极化性: 36.803947 Å^3
• 极化表面积: 49.33 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: 2.31
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4