2-(2-hydroxyethyl)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 539525
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1c(ncs1)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCc2scnc2C)CCC1=O
• InChI: InChI=1S/C18H27N3O3S/c1-14-15(25-13-19-14)3-4-16(23)20-8-2-6-18(11-20)7-5-17(24)21(12-18)9-10-22/h13,22H,2-12H2,1H3
• InChIKey: XPHHCUKFATZRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03141036
• LogD (pH = 7.4): -0.03108076
• Log P: -0.031076552
• 摩尔折射率: 96.6206 cm^3
• 极化性: 37.284725 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.46
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5