8-(3,6-dimethylpyrazin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 471903
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(cnc1C)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H28N4O2/c1-16-13-23-17(2)21(24-16)25-9-7-22(8-10-25)12-20(27)26(15-22)14-18-5-4-6-19(11-18)28-3/h4-6,11,13H,7-10,12,14-15H2,1-3H3
• InChIKey: BTTGZILNZGPZNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,6-dimethylpyrazin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3,6-dimethylpyrazin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3,6-dimethyl-2-pyrazinyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5093249
• LogD (pH = 7.4): 1.5099118
• Log P: 1.5099192
• 摩尔折射率: 109.3062 cm^3
• 极化性: 41.639942 Å^3
• 极化表面积: 58.56 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: 2.7
• LOG S: -4.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4