N-[(3S,4R)-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 601383
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(c2nc(C(=O)N3CCCCC3)cnc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c1-13(2)15-11-24(12-17(15)21-14(3)25)18-10-20-9-16(22-18)19(26)23-7-5-4-6-8-23/h9-10,13,15,17H,4-8,11-12H2,1-3H3,(H,21,25)/t15-,17+/m0/s1
• InChIKey: VDMGIIFXZVIZGH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[6-(1-piperidinylcarbonyl)-2-pyrazinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.077354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9555864
• LogD (pH = 7.4): 0.9555872
• Log P: 0.9555872
• 摩尔折射率: 100.6543 cm^3
• 极化性: 38.073826 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: 1.56
• LOG S: -3.15
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4