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

• ChemBase编号: 654090
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cscc1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cscc1)C
• InChI: InChI=1S/C18H27N3O4S/c1-19(10-11-24-2)8-9-21-14-18(25-17(21)23)4-6-20(7-5-18)16(22)15-3-12-26-13-15/h3,12-13H,4-11,14H2,1-2H3
• InChIKey: IPCSHRBJTVNFJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.12
• LOG S: -3.39
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 100.3647 cm^3
• 极化性: 38.50633 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.909247
• LogD (pH = 7.4): -0.137353
• Log P: 0.6485846