(2S,4R)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 835581
• 分子式: C26H32ClN3O2
• 平均质量: 454.00418
• 单一同位素质量: 453.21830496
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NC/C(=C/c1ccccc1)/Cl)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C26H32ClN3O2/c1-32-12-11-28-26(31)25-16-23(29-17-22(27)13-19-7-3-2-4-8-19)18-30(25)24-14-20-9-5-6-10-21(20)15-24/h2-10,13,23-25,29H,11-12,14-18H2,1H3,(H,28,31)/b22-13-/t23-,25+/m1/s1
• InChIKey: ONQQGILQEAQKKH-PTHFARAHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.938666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1597654
• LogD (pH = 7.4): 2.9514236
• Log P: 3.5176072
• 摩尔折射率: 130.8662 cm^3
• 极化性: 50.703815 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -4.51
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8