1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 526230
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H29N5O2/c1-15-12-24(14-19(15,26)16-4-2-5-16)17(25)13-22-8-10-23(11-9-22)18-20-6-3-7-21-18/h3,6-7,15-16,26H,2,4-5,8-14H2,1H3/t15-,19+/m1/s1
• InChIKey: GJDISDWBAFYFII-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12440532
• LogD (pH = 7.4): 0.6740803
• Log P: 0.6884158
• 摩尔折射率: 100.5551 cm^3
• 极化性: 38.486057 Å^3
• 极化表面积: 72.8 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: 1.78
• LOG S: -3.34
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4