3-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 409017
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C20H26FN5O/c1-25-9-3-8-22-19(27)20(25)6-10-26(11-7-20)14-16-13-23-24-18(16)15-4-2-5-17(21)12-15/h2,4-5,12-13H,3,6-11,14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: BTKUWPRWNFYKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.990139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.657224
• LogD (pH = 7.4): -0.11842778
• Log P: 1.432709
• 摩尔折射率: 104.4595 cm^3
• 极化性: 40.79129 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3