(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[2-(prop-2-en-1-yloxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 640516
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)Nc2c(OCC=C)cccc2)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H28N4O3/c1-3-12-26-18-7-5-4-6-15(18)20-19(25)23-13-16(17(24)14-23)22-10-8-21(2)9-11-22/h3-7,16-17,24H,1,8-14H2,2H3,(H,20,25)/t16-,17-/m0/s1
• InChIKey: JPKWPTCVRZHSIH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[2-(prop-2-en-1-yloxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[2-(prop-2-en-1-yloxy)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-[2-(allyloxy)phenyl]-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.331742
• LogD (pH = 7.4): 0.41543987
• Log P: 1.0220126
• 摩尔折射率: 102.7499 cm^3
• 极化性: 39.255066 Å^3
• 极化表面积: 68.28 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.81
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5