methyl (2S)-1-{2-[4-(4-{[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 320664
• 分子式: C26H39N3O5
• 平均质量: 473.60496
• 单一同位素质量: 473.28897136
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N[C@H](C(=O)OC)[C@H](CC)C)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCC[C@H]1C(=O)OC)C
• InChI: InChI=1S/C26H39N3O5/c1-5-18(2)24(26(32)34-4)27-20-12-15-28(16-13-20)21-10-8-19(9-11-21)17-23(30)29-14-6-7-22(29)25(31)33-3/h8-11,18,20,22,24,27H,5-7,12-17H2,1-4H3/t18-,22-,24-/m0/s1
• InChIKey: LHSZBLBWKMRSFD-OEOAZWSVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S)-1-{[4-(4-{[(1S,2S)-1-(methoxycarbonyl)-2-methylbutyl]amino}-1-piperidinyl)phenyl]acetyl}-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2552947
• LogD (pH = 7.4): 2.624595
• Log P: 2.7695422
• 摩尔折射率: 130.6504 cm^3
• 极化性: 51.11932 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.05
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8