1-[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 530118
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C19H26N6O2/c1-15-10-21-25(11-15)14-19(27)24-12-16(17(26)13-24)22-6-8-23(9-7-22)18-4-2-3-5-20-18/h2-5,10-11,16-17,26H,6-9,12-14H2,1H3/t16-,17-/m0/s1
• InChIKey: FLQKGMKFSCWOSS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: (3S*,4S*)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9489107
• LogD (pH = 7.4): 0.34387496
• Log P: 0.42449668
• 摩尔折射率: 114.0908 cm^3
• 极化性: 39.068962 Å^3
• 极化表面积: 77.73 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: -0.22
• LOG S: -3.02
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4