3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-N-phenylbenzamide

• ChemBase编号: 737313
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(C(=O)Nc2ccccc2)ccc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-21-16-24(15-20(21)25-11-4-5-12-25)14-17-7-6-8-18(13-17)22(27)23-19-9-2-1-3-10-19/h1-3,6-10,13,20-21,26H,4-5,11-12,14-16H2,(H,23,27)/t20-,21-/m0/s1
• InChIKey: PRHQMZPAUBSESL-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-N-phenylbenzamide
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-N-phenylbenzamide
• 别名: 3-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]methyl}-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 13.866638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6511621
• LogD (pH = 7.4): 0.83259374
• Log P: 2.6888766
• 摩尔折射率: 109.358 cm^3
• 极化性: 41.729454 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.24
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5