7-(cyclobutylmethyl)-2-(2-methyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 411218
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(nc(sc1)C)C(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H25N3O2S/c1-13-19-15(11-24-13)16(22)21-9-7-18(12-21)6-3-8-20(17(18)23)10-14-4-2-5-14/h11,14H,2-10,12H2,1H3
• InChIKey: WTAWONMTFASIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(2-methyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(2-methyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)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): 1.6159968
• LogD (pH = 7.4): 1.616001
• Log P: 1.616001
• 摩尔折射率: 93.3628 cm^3
• 极化性: 35.71922 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.46
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3