methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 677431
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(CC2=CC[C@@H](C(=C)C)CC2)C1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H](CC1)C(=C)C)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H35N3O3/c1-16(2)20-11-9-19(10-12-20)14-30-15-21(13-24(30)27(32)33-5)29-26(31)23-8-6-7-22-17(3)18(4)28-25(22)23/h6-9,20-21,24,28H,1,10-15H2,2-5H3,(H,29,31)/t20-,21-,24+/m1/s1
• InChIKey: KCVLWNOKXSWNRN-LGVFNWMJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.884393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.327505
• LogD (pH = 7.4): 4.092045
• Log P: 4.1196055
• 摩尔折射率: 132.4889 cm^3
• 极化性: 51.722595 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.69
• LOG S: -7.32
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6