(3S,5S)-N-[(2,6-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 706746
• 分子式: C32H33F5N4O
• 平均质量: 584.622636
• 单一同位素质量: 584.2574528
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NCc1c(F)cccc1F)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1c(F)cccc1F)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H33F5N4O/c33-28-9-4-10-29(34)27(28)19-38-24-18-30(41(20-24)26-15-21-5-1-2-6-22(21)16-26)31(42)40-13-11-39(12-14-40)25-8-3-7-23(17-25)32(35,36)37/h1-10,17,24,26,30,38H,11-16,18-20H2/t24-,30-/m0/s1
• InChIKey: LRIBOIIPKWEJKP-NGQVCNFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-N-[(2,6-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-N-[(2,6-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3S,5S)-N-(2,6-difluorobenzyl)-1-(2,3-dihydro-1H-inden-2-yl)-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): 3.100499
• LogD (pH = 7.4): 5.060629
• Log P: 5.8430724
• 摩尔折射率: 152.6397 cm^3
• 极化性: 56.86363 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.84
• LOG S: -7.09
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6