(3S,4S)-1-(3-methoxypyridine-2-carbonyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 543789
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)c2ncccc2OC)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: COc1cccnc1C(=O)N1C[C@@H]([C@H](C1)N1CCN(CC1)C)O
• InChI: InChI=1S/C16H24N4O3/c1-18-6-8-19(9-7-18)12-10-20(11-13(12)21)16(22)15-14(23-2)4-3-5-17-15/h3-5,12-13,21H,6-11H2,1-2H3/t12-,13-/m0/s1
• InChIKey: PMBSFDJADQWHIP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-methoxypyridine-2-carbonyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(3-methoxypyridine-2-carbonyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(3-methoxypyridin-2-yl)carbonyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.16492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8928447
• LogD (pH = 7.4): -1.1570809
• Log P: -0.59458387
• 摩尔折射率: 86.597 cm^3
• 极化性: 33.604637 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: -1.72
• LOG S: -1.38
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3