N-(2-methoxyethyl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 577595
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: C1(=O)N(CC(=O)N(Cc2cscc2)CCOC)CC2(O1)CCNCC2
• Canonical SMILES: COCCN(C(=O)CN1CC2(OC1=O)CCNCC2)Cc1cscc1
• InChI: InChI=1S/C17H25N3O4S/c1-23-8-7-19(10-14-2-9-25-12-14)15(21)11-20-13-17(24-16(20)22)3-5-18-6-4-17/h2,9,12,18H,3-8,10-11,13H2,1H3
• InChIKey: VSZXRCFRPKQOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.317232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1884594
• LogD (pH = 7.4): -2.250873
• Log P: 0.008689287
• 摩尔折射率: 94.422 cm^3
• 极化性: 36.86972 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7