N-cyclopentyl-4-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-oxobutanamide

• ChemBase编号: 634829
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H32N4O3/c1-20-8-10-21(11-9-20)15-12-22(13-16(15)23)18(25)7-6-17(24)19-14-4-2-3-5-14/h14-16,23H,2-13H2,1H3,(H,19,24)/t15-,16-/m0/s1
• InChIKey: WPJFBRJLVGRNNW-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2333093
• LogD (pH = 7.4): -1.4830713
• Log P: -0.86296684
• 摩尔折射率: 96.0176 cm^3
• 极化性: 37.8075 Å^3
• 极化表面积: 76.12 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: -0.48
• LOG S: -2.67
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5