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

• ChemBase编号: 624260
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4cscc4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1cscc1
• InChI: InChI=1S/C24H31N3O3S/c1-30-24(29)22-3-2-11-27(22)23(28)15-18-4-6-21(7-5-18)26-12-8-20(9-13-26)25-16-19-10-14-31-17-19/h4-7,10,14,17,20,22,25H,2-3,8-9,11-13,15-16H2,1H3/t22-/m0/s1
• InChIKey: ATHWFVLQKLNLLT-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42083564
• LogD (pH = 7.4): 0.7489593
• Log P: 2.7497518
• 摩尔折射率: 123.4246 cm^3
• 极化性: 47.537567 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7