8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 749866
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(ncc(s1)CN1CC2(CN(C(=O)CC2)CCO)CCC1)N(C)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cnc(s2)N(C)C)CCC1=O
• InChI: InChI=1S/C17H28N4O2S/c1-19(2)16-18-10-14(24-16)11-20-7-3-5-17(12-20)6-4-15(23)21(13-17)8-9-22/h10,22H,3-9,11-13H2,1-2H3
• InChIKey: YGRIPFSBQXNRRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8235755
• LogD (pH = 7.4): -0.049887504
• Log P: 0.8485174
• 摩尔折射率: 96.7955 cm^3
• 极化性: 36.945812 Å^3
• 极化表面积: 59.91 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: -0.23
• LOG S: -2.88
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5