(3S,5S)-N-(2,3-dihydro-1H-inden-2-yl)-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 683467
• 分子式: C28H35F3N4O
• 平均质量: 500.5989096
• 单一同位素质量: 500.27629642
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NC1Cc2c(C1)cccc2)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NC1Cc2c(C1)cccc2)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C28H35F3N4O/c1-19(2)35-18-24(32-23-14-20-6-3-4-7-21(20)15-23)17-26(35)27(36)34-12-10-33(11-13-34)25-9-5-8-22(16-25)28(29,30)31/h3-9,16,19,23-24,26,32H,10-15,17-18H2,1-2H3/t24-,26-/m0/s1
• InChIKey: OZXJTVKKUJACOX-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-N-(2,3-dihydro-1H-inden-2-yl)-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-N-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3S,5S)-N-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0833877
• LogD (pH = 7.4): 2.380895
• Log P: 4.6065784
• 摩尔折射率: 136.7617 cm^3
• 极化性: 51.54286 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.24
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4