(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 709668
• 分子式: C26H39N3O
• 平均质量: 409.60736
• 单一同位素质量: 409.30931288
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCCC1=C(CCCC1(C)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C26H39N3O/c1-18-8-7-12-26(2,3)23(18)11-13-28-21-16-24(25(30)27-4)29(17-21)22-14-19-9-5-6-10-20(19)15-22/h5-6,9-10,21-22,24,28H,7-8,11-17H2,1-4H3,(H,27,30)/t21-,24-/m0/s1
• InChIKey: QWTRNCBCBMASQW-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.539834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31218198
• LogD (pH = 7.4): 1.3760213
• Log P: 3.899177
• 摩尔折射率: 124.754 cm^3
• 极化性: 48.87174 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.21
• LOG S: -4.23
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6