9-[(4-methoxyphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 649578
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)OC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C23H30N4O2/c1-18-13-25-20(14-24-18)16-27-17-23(8-7-22(27)28)9-11-26(12-10-23)15-19-3-5-21(29-2)6-4-19/h3-6,13-14H,7-12,15-17H2,1-2H3
• InChIKey: MGRBPNRFORUSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxyphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxyphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-methoxybenzyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9244671
• LogD (pH = 7.4): -0.23884633
• Log P: 1.143485
• 摩尔折射率: 112.5941 cm^3
• 极化性: 43.940792 Å^3
• 极化表面积: 58.56 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: 1.48
• LOG S: -3.34
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5