methyl (2S,4S)-1-[(4-ethylphenyl)methyl]-4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 473305
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2N(Cc3c(C2)cccc3)C)C1)Cc1ccc(cc1)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)CC)NC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C26H33N3O3/c1-4-18-9-11-19(12-10-18)15-29-17-22(14-24(29)26(31)32-3)27-25(30)23-13-20-7-5-6-8-21(20)16-28(23)2/h5-12,22-24H,4,13-17H2,1-3H3,(H,27,30)/t22-,23?,24-/m0/s1
• InChIKey: PWNRZNSAHRYMBO-OTKIHZFJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(4-ethylphenyl)methyl]-4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-ethylphenyl)methyl]-4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-ethylbenzyl)-4-{[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.295471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6669239
• LogD (pH = 7.4): 3.3958972
• Log P: 3.5463474
• 摩尔折射率: 125.8986 cm^3
• 极化性: 49.19083 Å^3
• 极化表面积: 61.88 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: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -3.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5