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

• ChemBase编号: 824469
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)CC2(C1)CCN(c1c(nccn1)OC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1nccnc1OC
• InChI: InChI=1S/C21H26N4O3/c1-27-17-5-3-4-16(12-17)14-25-15-21(13-18(25)26)6-10-24(11-7-21)19-20(28-2)23-9-8-22-19/h3-5,8-9,12H,6-7,10-11,13-15H2,1-2H3
• InChIKey: KVSGZVTYUMGALW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6839114
• LogD (pH = 7.4): 1.6839645
• Log P: 1.6839651
• 摩尔折射率: 106.8999 cm^3
• 极化性: 40.64663 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.47
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5