4-[(3S,4S)-1-cyclobutanecarbonyl-4-hydroxypyrrolidin-3-yl]-1-phenylpiperazin-2-one

• ChemBase编号: 412450
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)C2CCC2)C[C@H](N2CC(=O)N(CC2)c2ccccc2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(C(=O)C1)c1ccccc1)C(=O)C1CCC1
• InChI: InChI=1S/C19H25N3O3/c23-17-12-21(19(25)14-5-4-6-14)11-16(17)20-9-10-22(18(24)13-20)15-7-2-1-3-8-15/h1-3,7-8,14,16-17,23H,4-6,9-13H2/t16-,17-/m0/s1
• InChIKey: DOLUWZOADBYQIB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4S)-1-cyclobutanecarbonyl-4-hydroxypyrrolidin-3-yl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(3S,4S)-1-cyclobutanecarbonyl-4-hydroxypyrrolidin-3-yl]-1-phenylpiperazin-2-one
• 别名: 4-[(3S*,4S*)-1-(cyclobutylcarbonyl)-4-hydroxy-3-pyrrolidinyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.164635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3765604
• LogD (pH = 7.4): 0.5206228
• Log P: 0.5228067
• 摩尔折射率: 93.4511 cm^3
• 极化性: 36.64489 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.82
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3