2-[(3-methoxyphenyl)methyl]-8-(1-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 840243
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-23-9-6-18(22-23)20(27)24-10-7-21(8-11-24)13-19(26)25(15-21)14-16-4-3-5-17(12-16)28-2/h3-6,9,12H,7-8,10-11,13-15H2,1-2H3
• InChIKey: VLHFXGBVYNDBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(1-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0917237
• LogD (pH = 7.4): 1.0917251
• Log P: 1.0917251
• 摩尔折射率: 117.0981 cm^3
• 极化性: 40.196285 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -3.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4