3-(3-methoxyphenyl)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase编号: 331268
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: S(=O)(=O)(c1sccc1)N1CCC2(OC(CNC(=O)CCc3cc(OC)ccc3)CC2)CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1CCC2(O1)CCN(CC2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C23H30N2O5S2/c1-29-19-5-2-4-18(16-19)7-8-21(26)24-17-20-9-10-23(30-20)11-13-25(14-12-23)32(27,28)22-6-3-15-31-22/h2-6,15-16,20H,7-14,17H2,1H3,(H,24,26)
• InChIKey: ZDEICEDTKOEQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• 别名: 3-(3-methoxyphenyl)-N-{[8-(2-thienylsulfonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.944871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.466686
• LogD (pH = 7.4): 2.466686
• Log P: 2.466686
• 摩尔折射率: 123.031 cm^3
• 极化性: 48.99289 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.82
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6