9-ethyl-1-methyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 382675
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C20H29N5O2/c1-3-25-11-9-20(8-6-19(25)26)15-24(13-12-23(20)2)14-16-4-5-18(27-16)17-7-10-21-22-17/h4-5,7,10H,3,6,8-9,11-15H2,1-2H3,(H,21,22)
• InChIKey: XPYQVOXTSKCHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.207291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0444388
• LogD (pH = 7.4): -0.32519296
• Log P: 0.95211494
• 摩尔折射率: 105.7302 cm^3
• 极化性: 41.705124 Å^3
• 极化表面积: 68.61 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.87
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4