(3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 576872
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C1CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H28N4O2/c1-14-12-23(13-19(14,25)15-3-2-4-15)16-5-9-22(10-6-16)18(24)17-11-20-7-8-21-17/h7-8,11,14-16,25H,2-6,9-10,12-13H2,1H3/t14-,19+/m1/s1
• InChIKey: KYTVEIFYKODANQ-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[1-(2-pyrazinylcarbonyl)-4-piperidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.954842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.325139
• LogD (pH = 7.4): -2.4162169
• Log P: 0.1348879
• 摩尔折射率: 95.403 cm^3
• 极化性: 37.12837 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.07
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3