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

• ChemBase编号: 655945
• 分子式: C30H35F3N4O
• 平均质量: 524.6203096
• 单一同位素质量: 524.27629642
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CC(N1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C30H35F3N4O/c1-21(2)37-20-25(34-19-23-9-5-8-22-7-3-4-12-27(22)23)18-28(37)29(38)36-15-13-35(14-16-36)26-11-6-10-24(17-26)30(31,32)33/h3-12,17,21,25,28,34H,13-16,18-20H2,1-2H3/t25-,28+/m1/s1
• InChIKey: SUIJUSGCNQOQHA-NAKRPHOHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(naphthalen-1-ylmethyl)-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-1-isopropyl-N-(naphthalen-1-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-1-isopropyl-N-(1-naphthylmethyl)-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinamine

理论计算性质

Provided by Chembridge

• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 5.76
• LOG S: -5.74

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6788298
• LogD (pH = 7.4): 3.0816693
• Log P: 5.207738
• 摩尔折射率: 145.4771 cm^3
• 极化性: 56.19313 Å^3
• 极化表面积: 38.82 Å^2