3-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 388863
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)C(=O)CCC1CCCC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CCC1CCCC1
• InChI: InChI=1S/C17H31N3O2/c1-18-8-10-19(11-9-18)15-12-20(13-16(15)21)17(22)7-6-14-4-2-3-5-14/h14-16,21H,2-13H2,1H3/t15-,16-/m0/s1
• InChIKey: ZYLCQGWDQASEAZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4S*)-1-(3-cyclopentylpropanoyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5275038
• LogD (pH = 7.4): 0.22273435
• Log P: 0.84283876
• 摩尔折射率: 87.7695 cm^3
• 极化性: 34.735294 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.01
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4