1-methyl-8-(4-methylpiperazine-1-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 859178
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)N1CCN(CC1)C)CC2)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-22-12-14-25(15-13-22)20(27)24-10-8-21(9-11-24)16-18(19(26)23(21)2)17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3
• InChIKey: OTZDSZWHOIXEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(4-methylpiperazine-1-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-(4-methylpiperazine-1-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-[(4-methyl-1-piperazinyl)carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 摩尔折射率: 105.9562 cm^3
• 极化性: 40.84366 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9522542
• LogD (pH = 7.4): 0.34047297
• Log P: 0.4592524

Provided by Chembridge

• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.3