(3S,4S)-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 590284
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cnc(nc1)OC)O
• Canonical SMILES: COc1ncc(cn1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C19H26N6O2/c1-27-19-21-10-15(11-22-19)12-23-13-16(17(26)14-23)24-6-8-25(9-7-24)18-4-2-3-5-20-18/h2-5,10-11,16-17,26H,6-9,12-14H2,1H3/t16-,17-/m0/s1
• InChIKey: PXBLWDWYIQEILT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-methoxypyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-methoxy-5-pyrimidinyl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184792
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.5491306
• LogD (pH = 7.4): 0.4382595
• Log P: 0.90382355
• 摩尔折射率: 104.0622 cm^3
• 极化性: 39.695675 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.68
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4