(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-(2-phenylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 434949
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)Nc2c(c3ccccc3)cccc2)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-24-11-13-25(14-12-24)20-15-26(16-21(20)27)22(28)23-19-10-6-5-9-18(19)17-7-3-2-4-8-17/h2-10,20-21,27H,11-16H2,1H3,(H,23,28)/t20-,21-/m0/s1
• InChIKey: NXIWGQYEDAKOPI-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-(2-phenylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-(2-phenylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-biphenyl-2-yl-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Log P: 2.0956595
• 摩尔折射率: 112.2602 cm^3
• 极化性: 44.259438 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.744463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26191682
• LogD (pH = 7.4): 1.485994

Provided by Chembridge

• Log P: 0.67
• LOG S: -2.55
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2