(3S,4S)-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 627685
• 分子式: C22H27ClN6O
• 平均质量: 426.94238
• 单一同位素质量: 426.19348719
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C22H27ClN6O/c1-16-18(29-12-17(23)5-6-22(29)25-16)13-26-14-19(20(30)15-26)27-8-10-28(11-9-27)21-4-2-3-7-24-21/h2-7,12,19-20,30H,8-11,13-15H2,1H3/t19-,20-/m0/s1
• InChIKey: ZXWIYDDJVZOMQD-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• 极化性: 45.552376 Å^3
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.184717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1383275
• LogD (pH = 7.4): 1.1846129
• Log P: 1.7479388
• 摩尔折射率: 120.1409 cm^3

Provided by Chembridge

• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.56