(3R,5S)-1-benzyl-N-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 628954
• 分子式: C29H32F3N5O
• 平均质量: 523.5924896
• 单一同位素质量: 523.25589533
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cccnc1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H32F3N5O/c30-29(31,32)24-9-4-10-26(16-24)35-12-14-36(15-13-35)28(38)27-17-25(34-19-23-8-5-11-33-18-23)21-37(27)20-22-6-2-1-3-7-22/h1-11,16,18,25,27,34H,12-15,17,19-21H2/t25-,27+/m1/s1
• InChIKey: RZGFRTVRAYEIAN-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-1-benzyl-N-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-1-benzyl-N-(3-pyridinylmethyl)-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8205089
• LogD (pH = 7.4): 2.491631
• Log P: 3.951679
• 摩尔折射率: 142.3152 cm^3
• 极化性: 53.745644 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.94
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7