methyl (2S)-1-{1-[4-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate

• ChemBase编号: 335063
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: N1([C@H](C(=O)OC)CCC1)C1CCN(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C28H37N3O4/c1-34-26-8-4-3-6-22(26)13-16-29-27(32)20-21-9-11-23(12-10-21)30-18-14-24(15-19-30)31-17-5-7-25(31)28(33)35-2/h3-4,6,8-12,24-25H,5,7,13-20H2,1-2H3,(H,29,32)/t25-/m0/s1
• InChIKey: ICBCJKXXWKWLLT-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{1-[4-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{1-[4-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{1-[4-(2-{[2-(2-methoxyphenyl)ethyl]amino}-2-oxoethyl)phenyl]-4-piperidinyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9878661
• LogD (pH = 7.4): 2.7211676
• Log P: 3.2596717
• 摩尔折射率: 137.935 cm^3
• 极化性: 53.242096 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.77
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8