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

• ChemBase编号: 726506
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CC2(CC1=O)CCN(CC2)C)Cc1cscc1
• InChI: InChI=1S/C19H29N3O3S/c1-20-6-4-19(5-7-20)11-17(23)22(15-19)13-18(24)21(8-9-25-2)12-16-3-10-26-14-16/h3,10,14H,4-9,11-13,15H2,1-2H3
• InChIKey: ISNMCVOBWUGBCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.407713
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9438953
• LogD (pH = 7.4): -1.3087515
• Log P: 0.20647652
• 摩尔折射率: 103.0113 cm^3
• 极化性: 39.808846 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.11
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7