(1S,3R)-N1-[(5-fluoro-1H-indol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 433081
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: C1([C@@](C(=O)NCc2[nH]c3c(c2)cc(cc3)F)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H28FN3O2/c1-20(2)16(18(26)25(4)5)8-9-21(20,3)19(27)23-12-15-11-13-10-14(22)6-7-17(13)24-15/h6-7,10-11,16,24H,8-9,12H2,1-5H3,(H,23,27)/t16-,21+/m0/s1
• InChIKey: AOURKHYAVUNKFZ-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[(5-fluoro-1H-indol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(5-fluoro-1H-indol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[(5-fluoro-1H-indol-2-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.963128
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7544928
• LogD (pH = 7.4): 2.754494
• Log P: 2.754494
• 摩尔折射率: 103.137 cm^3
• 极化性: 40.80488 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4