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

• ChemBase编号: 427442
• 分子式: C28H43N3O2
• 平均质量: 453.65992
• 单一同位素质量: 453.33552763
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCCC1=C(CCCC1(C)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C28H43N3O2/c1-20-8-7-12-28(2,3)25(20)11-13-29-23-18-26(27(32)30-14-15-33-4)31(19-23)24-16-21-9-5-6-10-22(21)17-24/h5-6,9-10,23-24,26,29H,7-8,11-19H2,1-4H3,(H,30,32)/t23-,26-/m0/s1
• InChIKey: NEFTVUPMOMMVCZ-OZXSUGGESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-4-{[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}-L-prolinamide

理论计算性质

Provided by Chembridge

• LOG S: -4.62
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 5.51

JChem

• 摩尔折射率: 135.7975 cm^3
• 极化性: 53.231316 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.319876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36039916
• LogD (pH = 7.4): 1.3325257
• Log P: 3.8522015