methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 430509
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1c[nH]nc1c1ccccc1)C(=O)OC
• InChI: InChI=1S/C21H26N4O4/c1-28-20(27)17-12-18(26)25(29-2)21(17)8-10-24(11-9-21)14-16-13-22-23-19(16)15-6-4-3-5-7-15/h3-7,13,17H,8-12,14H2,1-2H3,(H,22,23)
• InChIKey: OKCOXORDDAEAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.47544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4911704
• LogD (pH = 7.4): 0.26951873
• Log P: 1.3320234
• 摩尔折射率: 107.7647 cm^3
• 极化性: 42.91664 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.11
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6