3-methyl-8-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 525668
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1[nH]c2c(c1)scc2
• InChI: InChI=1S/C16H19N3O3S/c1-18-10-16(22-15(18)21)4-2-6-19(7-5-16)14(20)12-9-13-11(17-12)3-8-23-13/h3,8-9,17H,2,4-7,10H2,1H3
• InChIKey: ZDGHRFRTSJMZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 9.813472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3191289
• LogD (pH = 7.4): 1.3176799
• Log P: 1.3191475
• 摩尔折射率: 86.6948 cm^3
• 极化性: 34.068394 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.71
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1