methyl (2S)-1-{2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 859119
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4onc(c4)C)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1onc(c1)C
• InChI: InChI=1S/C24H32N4O4/c1-17-14-21(32-26-17)16-25-19-9-12-27(13-10-19)20-7-5-18(6-8-20)15-23(29)28-11-3-4-22(28)24(30)31-2/h5-8,14,19,22,25H,3-4,9-13,15-16H2,1-2H3/t22-/m0/s1
• InChIKey: SQDNKWJAJYCMKI-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[(3-methyl-5-isoxazolyl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1742241
• LogD (pH = 7.4): 0.5694689
• Log P: 1.3852266
• 摩尔折射率: 122.2298 cm^3
• 极化性: 46.648296 Å^3
• 极化表面积: 87.91 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: 2.73
• LOG S: -4.9
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7