1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 345579
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1(nc(cc1)C)CC(=O)N1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C23H32N4O3/c1-18-8-12-27(24-18)15-21(28)26-13-10-23(17-26)9-5-11-25(16-23)14-19-6-4-7-20(29-2)22(19)30-3/h4,6-8,12H,5,9-11,13-17H2,1-3H3
• InChIKey: BECIOUJYWQNCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9336057
• LogD (pH = 7.4): 0.8381017
• Log P: 1.6077818
• 摩尔折射率: 127.5737 cm^3
• 极化性: 45.062717 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 2.44
• LOG S: -2.88
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4