N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 691662
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C1(=O)N(CC(=O)N(CC2Oc3c(OC2)cccc3)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H25N3O5/c1-21(10-14-12-25-15-4-2-3-5-16(15)26-14)17(23)11-22-13-19(27-18(22)24)6-8-20-9-7-19/h2-5,14,20H,6-13H2,1H3
• InChIKey: VAYORBZQFXGTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.39453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2717786
• LogD (pH = 7.4): -2.3341923
• Log P: -0.074629806
• 摩尔折射率: 96.3767 cm^3
• 极化性: 38.135933 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4