(3R,5S)-N-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 655553
• 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)NCc1c(cc(cc1)F)F)Cc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN[C@@H]1C[C@H](N(C1)Cc1cccnc1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H30F5N5O/c30-23-7-6-21(26(31)14-23)17-36-24-15-27(39(19-24)18-20-3-2-8-35-16-20)28(40)38-11-9-37(10-12-38)25-5-1-4-22(13-25)29(32,33)34/h1-8,13-14,16,24,27,36H,9-12,15,17-19H2/t24-,27+/m1/s1
• InChIKey: PDRRXEFGWNUZSZ-SQHAQQRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-N-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-N-(2,4-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): 1.4750222
• LogD (pH = 7.4): 3.2232888
• Log P: 4.237083
• 摩尔折射率: 142.748 cm^3
• 极化性: 53.218147 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: 4.2
• LOG S: -6.35
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7