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

• ChemBase编号: 480501
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N5O2/c1-14-11-23(13-18(14,25)15-3-4-15)16(24)12-21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2,5-6,14-15,25H,3-4,7-13H2,1H3/t14-,18+/m1/s1
• InChIKey: HLIXTKNUDVEOEL-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-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-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32016334
• LogD (pH = 7.4): 0.22951165
• Log P: 0.24384715
• 摩尔折射率: 95.9541 cm^3
• 极化性: 36.649292 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: 1.22
• LOG S: -2.76
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4