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

• ChemBase编号: 718504
• 分子式: C29H30F5N5O
• 平均质量: 559.573416
• 单一同位素质量: 559.23705171
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1cc(c(cc1)F)F)Cc1cnccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccnc1)NCc1ccc(c(c1)F)F)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H30F5N5O/c30-25-7-6-20(13-26(25)31)17-36-23-15-27(39(19-23)18-21-3-2-8-35-16-21)28(40)38-11-9-37(10-12-38)24-5-1-4-22(14-24)29(32,33)34/h1-8,13-14,16,23,27,36H,9-12,15,17-19H2/t23-,27+/m1/s1
• InChIKey: REUIAGULJLOBSZ-KCWPFWIISA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(3,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-N-[(3,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-N-(3,4-difluorobenzyl)-1-(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): 1.2021754
• LogD (pH = 7.4): 2.7904131
• Log P: 4.237083
• 摩尔折射率: 142.748 cm^3
• 极化性: 53.216213 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: 4.13
• LOG S: -5.63
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7