1-cyclopentyl-4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 716311
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(C(=O)N2CC(=O)N(CC2)C2CCCC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O3/c25-18-10-16(13-23(18)12-15-4-3-7-21-11-15)20(27)22-8-9-24(19(26)14-22)17-5-1-2-6-17/h3-4,7,11,16-17H,1-2,5-6,8-10,12-14H2
• InChIKey: IYULBBCAWOSDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): -0.529511
• Acid pKa: 19.430012
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6007756
• Log P: -0.5285013
• 摩尔折射率: 99.4562 cm^3
• 极化性: 38.524185 Å^3
• 极化表面积: 73.82 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: -0.41
• LOG S: -1.56
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4