ethyl 2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetate

• ChemBase编号: 761528
• 分子式: C13H25N3O3
• 平均质量: 271.3559
• 单一同位素质量: 271.18959168
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)CC(=O)OCC)O
• Canonical SMILES: CCOC(=O)CN1C[C@@H]([C@H](C1)N1CCN(CC1)C)O
• InChI: InChI=1S/C13H25N3O3/c1-3-19-13(18)10-15-8-11(12(17)9-15)16-6-4-14(2)5-7-16/h11-12,17H,3-10H2,1-2H3/t11-,12-/m0/s1
• InChIKey: AHOJSJTXURRAOL-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetate
• IUPAC传统名: ethyl 2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetate
• 别名: ethyl [(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 14.1845045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7871046
• LogD (pH = 7.4): -1.5121157
• Log P: -0.7054739
• 摩尔折射率: 73.3233 cm^3
• 极化性: 29.195667 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: 0.57
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5