7-(cyclopropylmethyl)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 329237
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(nc(cs1)CO)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C16H23N3O2S/c20-9-13-10-22-15(17-13)19-7-5-16(11-19)4-1-6-18(14(16)21)8-12-2-3-12/h10,12,20H,1-9,11H2
• InChIKey: YBVAYAJIKVOWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.9900055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4707297
• LogD (pH = 7.4): 1.4709381
• Log P: 1.470941
• 摩尔折射率: 86.0169 cm^3
• 极化性: 32.863075 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 0.09
• LOG S: -2.93
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4