N-[(3S,4R)-4-(propan-2-yl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 528421
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C1CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C1CCN(CC1)C(=O)c1nccnc1
• InChI: InChI=1S/C19H29N5O2/c1-13(2)16-11-24(12-18(16)22-14(3)25)15-4-8-23(9-5-15)19(26)17-10-20-6-7-21-17/h6-7,10,13,15-16,18H,4-5,8-9,11-12H2,1-3H3,(H,22,25)/t16-,18+/m0/s1
• InChIKey: STDCUTILVXPJGZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[1-(2-pyrazinylcarbonyl)-4-piperidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.435881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8711543
• LogD (pH = 7.4): -2.399786
• Log P: -0.5704742
• 摩尔折射率: 99.2213 cm^3
• 极化性: 38.452106 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.85
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4