N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 550430
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nccnc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1cnccn1)CC
• InChI: InChI=1S/C19H29N5O3/c1-3-23(4-2)19(26)17-11-14(13-24(17)15-5-9-27-10-6-15)22-18(25)16-12-20-7-8-21-16/h7-8,12,14-15,17H,3-6,9-11,13H2,1-2H3,(H,22,25)/t14-,17+/m1/s1
• InChIKey: XQOZSOFHOQYMCE-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.61671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0599995
• LogD (pH = 7.4): -1.4069251
• Log P: -1.0299349
• 摩尔折射率: 101.3512 cm^3
• 极化性: 39.168602 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.95
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6