methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 543268
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@H]1C[C@H](N(C1)Cc1cc2c(cc1)cccc2)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C28H29N3O3/c1-17-18(2)29-26-23(17)9-6-10-24(26)27(32)30-22-14-25(28(33)34-3)31(16-22)15-19-11-12-20-7-4-5-8-21(20)13-19/h4-13,22,25,29H,14-16H2,1-3H3,(H,30,32)/t22-,25-/m0/s1
• InChIKey: KTUJXJMQZYSPPA-DHLKQENFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-7-amido)-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-(2-naphthylmethyl)-L-prolinate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.884393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6093204
• LogD (pH = 7.4): 4.3501973
• Log P: 4.375937
• 摩尔折射率: 133.558 cm^3
• 极化性: 53.49403 Å^3
• 极化表面积: 74.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 5.28
• LOG S: -7.2
• 极化表面积: 74.43 Å^2