1-cyclopentyl-5-oxo-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 821010
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(c3nccnc3)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H27N5O2/c25-18-11-14(13-24(18)16-3-1-2-4-16)19(26)22-15-5-9-23(10-6-15)17-12-20-7-8-21-17/h7-8,12,14-16H,1-6,9-11,13H2,(H,22,26)
• InChIKey: QTNHORYKSKNIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[1-(2-pyrazinyl)-4-piperidinyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.237868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12892042
• LogD (pH = 7.4): -0.12880836
• Log P: -0.12880693
• 摩尔折射率: 98.3219 cm^3
• 极化性: 37.557793 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4