methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 862977
• 分子式: C30H38N4O3
• 平均质量: 502.64772
• 单一同位素质量: 502.2943911
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc3c(c([nH]c3cc2)C)C)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C30H38N4O3/c1-20-21(2)31-27-10-9-23(17-26(20)27)29(35)32-24-18-28(30(36)37-3)34(19-24)25-12-15-33(16-13-25)14-11-22-7-5-4-6-8-22/h4-10,17,24-25,28,31H,11-16,18-19H2,1-3H3,(H,32,35)/t24-,28-/m0/s1
• InChIKey: VZECITGRLAAWHI-CUBQBAPOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(2,3-dimethyl-1H-indol-5-yl)carbonyl]amino}-1-[1-(2-phenylethyl)-4-piperidinyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.053219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24199678
• LogD (pH = 7.4): 1.7290268
• Log P: 3.7019274
• 摩尔折射率: 147.3139 cm^3
• 极化性: 57.723274 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.25
• LOG S: -6.08
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7