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

• ChemBase编号: 728894
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H25N5O2/c1-22-10-11-23(13-18(22)6-4-17(24)19-9-7-18)12-14-2-3-16(25-14)15-5-8-20-21-15/h2-3,5,8H,4,6-7,9-13H2,1H3,(H,19,24)(H,20,21)
• InChIKey: GPAWRXVXEIGTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 1-methyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 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: 13.186385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7352724
• LogD (pH = 7.4): -1.0677114
• Log P: 0.37163088
• 摩尔折射率: 96.0849 cm^3
• 极化性: 38.020935 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.62
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 3