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

• ChemBase编号: 619904
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N(Cc4ncccc4C)C)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C27H36N4O3/c1-20-6-4-14-28-24(20)19-29(2)22-12-16-30(17-13-22)23-10-8-21(9-11-23)18-26(32)31-15-5-7-25(31)27(33)34-3/h4,6,8-11,14,22,25H,5,7,12-13,15-19H2,1-3H3/t25-/m0/s1
• InChIKey: YZAZWYZFUFIMSR-VWLOTQADSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.093434036
• LogD (pH = 7.4): 1.8724817
• Log P: 2.7295787
• 摩尔折射率: 133.9756 cm^3
• 极化性: 51.58935 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.48
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7