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

• ChemBase编号: 620877
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(ccc1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C23H30N4O/c1-18-4-3-5-20(12-18)15-26-10-8-23(9-11-26)7-6-22(28)27(17-23)16-21-14-24-19(2)13-25-21/h3-5,12-14H,6-11,15-17H2,1-2H3
• InChIKey: FHEBXKNMZRNLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methylphenyl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-methylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4854153
• LogD (pH = 7.4): -0.012905329
• Log P: 1.8145776
• 摩尔折射率: 111.1721 cm^3
• 极化性: 43.19417 Å^3
• 极化表面积: 49.33 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: 2.02
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4