N-[(3R,4R)-3-hydroxy-1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 587534
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(C(=O)CN2CCCC2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)CN1CCCC1
• InChI: InChI=1S/C16H23N5O3/c22-14-10-21(15(23)11-20-6-1-2-7-20)8-3-12(14)19-16(24)13-9-17-4-5-18-13/h4-5,9,12,14,22H,1-3,6-8,10-11H2,(H,19,24)/t12-,14-/m1/s1
• InChIKey: DPCCJWMNKJEVSF-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500391
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.449984
• LogD (pH = 7.4): -2.7120233
• Log P: -2.1412306
• 摩尔折射率: 87.1367 cm^3
• 极化性: 33.60183 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.08
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4