N,N-dimethyl-2-(4-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperazin-1-yl)acetamide

• ChemBase编号: 629110
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC(=O)N(C)C)CC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C27H33N5O4/c1-20-7-4-5-9-22(20)27(16-24(34)32(26(27)36)18-21-8-6-10-28-17-21)15-23(33)31-13-11-30(12-14-31)19-25(35)29(2)3/h4-10,17H,11-16,18-19H2,1-3H3
• InChIKey: XDXXMVFKHMYKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperazin-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperazin-1-yl)acetamide
• 别名: N,N-dimethyl-2-(4-{[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3528928
• LogD (pH = 7.4): 0.20101467
• Log P: 0.21347997
• 摩尔折射率: 135.4778 cm^3
• 极化性: 52.191513 Å^3
• 极化表面积: 94.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.43
• 极化表面积: 94.13 Å^2
• 可自由旋转的化学键: 7