8-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 410534
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H32N4O2/c1-18-3-2-4-19(15-18)25-13-11-24(12-14-25)8-5-21(28)26-9-6-22(7-10-26)16-20(27)23-17-22/h2-4,15H,5-14,16-17H2,1H3,(H,23,27)
• InChIKey: AIFWBLYANWHPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.367505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5652905
• LogD (pH = 7.4): 0.20761652
• Log P: 1.0135348
• 摩尔折射率: 111.6419 cm^3
• 极化性: 42.614338 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.86
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4