(5S)-5-({[(5-cyclohexylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 729585
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: s1c(ccc1CN(Cc1cnccc1)C[C@H]1NC(=O)CC1)C1CCCCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cccnc1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C22H29N3OS/c26-22-11-8-19(24-22)15-25(14-17-5-4-12-23-13-17)16-20-9-10-21(27-20)18-6-2-1-3-7-18/h4-5,9-10,12-13,18-19H,1-3,6-8,11,14-16H2,(H,24,26)/t19-/m0/s1
• InChIKey: AOPSLMVEYPSHOH-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(5-cyclohexylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(5-cyclohexylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(5-cyclohexyl-2-thienyl)methyl](pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.115448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5864185
• LogD (pH = 7.4): 3.3236632
• Log P: 3.890386
• 摩尔折射率: 109.9581 cm^3
• 极化性: 42.805813 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.16
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7