2-[(5-methylpyrazin-2-yl)methyl]-9-[(1-propyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 587410
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(ccn1)CCC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C22H32N6O/c1-3-9-27-12-8-23-20(27)16-26-10-6-22(7-11-26)5-4-21(29)28(17-22)15-19-14-24-18(2)13-25-19/h8,12-14H,3-7,9-11,15-17H2,1-2H3
• InChIKey: SZQWMARADDCMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(1-propyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(1-propylimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(1-propyl-1H-imidazol-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): -1.419749
• LogD (pH = 7.4): 0.06789732
• Log P: 0.3588591
• 摩尔折射率: 112.582 cm^3
• 极化性: 43.684296 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6