1-{6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 542459
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H26N4O2/c1-12-9-21(10-17(12,23)13-2-3-13)16-8-15(18-11-19-16)20-6-4-14(22)5-7-20/h8,11-14,22-23H,2-7,9-10H2,1H3/t12-,17+/m1/s1
• InChIKey: NQCHAQKIBVZVCW-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.912581
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.085375585
• LogD (pH = 7.4): 1.1016418
• Log P: 1.2145672
• 摩尔折射率: 91.0377 cm^3
• 极化性: 33.821743 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 0.46
• LOG S: -1.92
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3