N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 778743
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(CC(=O)N(CCn2ccc3c2cccc3)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C20H26N4O3/c1-22(12-13-23-11-6-16-4-2-3-5-17(16)23)18(25)14-24-15-20(27-19(24)26)7-9-21-10-8-20/h2-6,11,21H,7-10,12-15H2,1H3
• InChIKey: FYTHXTSPCZGLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-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: 18.40564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5222402
• LogD (pH = 7.4): -1.5846539
• Log P: 0.67490864
• 摩尔折射率: 101.7323 cm^3
• 极化性: 40.80412 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5