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

• ChemBase编号: 767088
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N4CCSCC4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C23H33N3O3S/c1-29-23(28)21-3-2-10-26(21)22(27)17-18-4-6-19(7-5-18)24-11-8-20(9-12-24)25-13-15-30-16-14-25/h4-7,20-21H,2-3,8-17H2,1H3/t21-/m0/s1
• InChIKey: JTRAMJDTEYGDBJ-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1647472
• LogD (pH = 7.4): 0.47639993
• Log P: 1.9890435
• 摩尔折射率: 122.361 cm^3
• 极化性: 47.15078 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5