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

• ChemBase编号: 428938
• 分子式: C33H34F3N5O
• 平均质量: 573.6511696
• 单一同位素质量: 573.27154539
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1cc2c(cc1)cccc2)Cc1cnccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccnc1)NCc1ccc2c(c1)cccc2)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C33H34F3N5O/c34-33(35,36)28-8-3-9-30(18-28)39-13-15-40(16-14-39)32(42)31-19-29(23-41(31)22-25-5-4-12-37-20-25)38-21-24-10-11-26-6-1-2-7-27(26)17-24/h1-12,17-18,20,29,31,38H,13-16,19,21-23H2/t29-,31+/m1/s1
• InChIKey: KXQOJELEWSQJMC-VEEOACQBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(naphthalen-2-ylmethyl)-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-N-(naphthalen-2-ylmethyl)-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-N-(2-naphthylmethyl)-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): 1.74868
• LogD (pH = 7.4): 3.0336661
• Log P: 4.941156
• 摩尔折射率: 158.7654 cm^3
• 极化性: 61.201115 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: 5.09
• LOG S: -6.14
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7