(3S,4S)-1-(6-methylpyridazin-3-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 543569
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1(C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)c1nnc(cc1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)c1ccc(nn1)C
• InChI: InChI=1S/C18H24N6O/c1-14-5-6-18(21-20-14)24-12-15(16(25)13-24)22-8-10-23(11-9-22)17-4-2-3-7-19-17/h2-7,15-16,25H,8-13H2,1H3/t15-,16-/m0/s1
• InChIKey: HYLVYULOXBFPLH-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167941
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.860393
• LogD (pH = 7.4): 0.7922187
• Log P: 1.0012516
• 摩尔折射率: 99.486 cm^3
• 极化性: 36.708935 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -0.41
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3