7-methyl-2-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 839158
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H19N3O2S/c1-18-6-2-4-16(15(18)21)5-7-19(10-16)14(20)12-9-13-11(17-12)3-8-22-13/h3,8-9,17H,2,4-7,10H2,1H3
• InChIKey: WGEMZJBSTBFATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.81215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1284395
• LogD (pH = 7.4): 1.1269864
• Log P: 1.1284584
• 摩尔折射率: 85.3966 cm^3
• 极化性: 33.351986 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.36
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1