9-(3-methoxy-5-methylthiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 643420
• 分子式: C16H23NO4S
• 平均质量: 325.42312
• 单一同位素质量: 325.13477922
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C16H23NO4S/c1-11-10-12(20-2)14(22-11)15(19)17-7-5-16(6-8-17)13(18)4-3-9-21-16/h10,13,18H,3-9H2,1-2H3
• InChIKey: SCPZCHYLRREYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methoxy-5-methylthiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(3-methoxy-5-methylthiophene-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3327265
• LogD (pH = 7.4): 1.3327264
• Log P: 1.3327265
• 摩尔折射率: 85.2078 cm^3
• 极化性: 32.60942 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.0
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2