(3R,4R)-4-cyclopropyl-3-methyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol

• ChemBase编号: 346299
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc(N2C[C@H]([C@](C3CC3)(CC2)O)C)cnc1)C(=O)N1CCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H26N4O2/c1-13-12-22(9-6-18(13,24)14-4-5-14)16-11-19-10-15(20-16)17(23)21-7-2-3-8-21/h10-11,13-14,24H,2-9,12H2,1H3/t13-,18+/m1/s1
• InChIKey: XGLSUENNBGFZQC-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2795725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8317709
• LogD (pH = 7.4): 0.8317716
• Log P: 0.83177173
• 摩尔折射率: 92.4994 cm^3
• 极化性: 34.912624 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.51
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3