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

• ChemBase编号: 713714
• 分子式: C31H34F3N5O
• 平均质量: 549.6297696
• 单一同位素质量: 549.27154539
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NC1Cc2c(C1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccncc1)NC1Cc2c(C1)cccc2)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C31H34F3N5O/c32-31(33,34)25-6-3-7-28(18-25)37-12-14-38(15-13-37)30(40)29-19-27(21-39(29)20-22-8-10-35-11-9-22)36-26-16-23-4-1-2-5-24(23)17-26/h1-11,18,26-27,29,36H,12-17,19-21H2/t27-,29-/m0/s1
• InChIKey: MVCADJLTZYISDR-YTMVLYRLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-N-(2,3-dihydro-1H-inden-2-yl)-1-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3S,5S)-N-(2,3-dihydro-1H-inden-2-yl)-1-(4-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): 1.062803
• LogD (pH = 7.4): 2.1244433
• Log P: 4.339996
• 摩尔折射率: 150.05 cm^3
• 极化性: 56.546364 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.59
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6