N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 848804
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nccnc2)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1cnccn1)CC
• InChI: InChI=1S/C19H29N5O2/c1-3-23(4-2)19(26)17-11-14(13-24(17)15-7-5-6-8-15)22-18(25)16-12-20-9-10-21-16/h9-10,12,14-15,17H,3-8,11,13H2,1-2H3,(H,22,25)/t14-,17+/m1/s1
• InChIKey: RWJMGALGMAAAAM-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3R,5S)-1-cyclopentyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.61671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7847474
• LogD (pH = 7.4): -0.08956089
• Log P: 0.3635809
• 摩尔折射率: 99.2889 cm^3
• 极化性: 38.452232 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6