methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 471645
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c3c(ccc2)cccc3)C1)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1OC)C)OC)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C27H30N2O5/c1-17-24(32-2)13-12-19(25(17)33-3)15-29-16-20(14-23(29)27(31)34-4)28-26(30)22-11-7-9-18-8-5-6-10-21(18)22/h5-13,20,23H,14-16H2,1-4H3,(H,28,30)/t20-,23+/m1/s1
• InChIKey: RYZXJBWMFZZZBA-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,4-dimethoxy-3-methylbenzyl)-4-(1-naphthoylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.470868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5334632
• LogD (pH = 7.4): 3.7584944
• Log P: 3.762271
• 摩尔折射率: 130.2482 cm^3
• 极化性: 51.51234 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.85
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5