8-(5-ethylthiophene-2-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 620748
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1sc(cc1)CC)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(s1)CC)C
• InChI: InChI=1S/C20H31N3O4S/c1-4-16-5-6-17(28-16)18(24)22-9-7-20(8-10-22)15-23(19(25)27-20)12-11-21(2)13-14-26-3/h5-6H,4,7-15H2,1-3H3
• InChIKey: LGCYPAGYFKVSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethylthiophene-2-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-ethylthiophene-2-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-ethyl-2-thienyl)carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6863781
• LogD (pH = 7.4): 1.0855159
• Log P: 1.8714535
• 摩尔折射率: 109.7291 cm^3
• 极化性: 42.09683 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.31
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8