(5S)-5-{[(1-benzothiophen-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 485499
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(sc2c(c1)cccc2)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cc2c(s1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C20H21N3OS/c24-20-9-8-17(22-20)13-23(12-16-6-3-4-10-21-16)14-18-11-15-5-1-2-7-19(15)25-18/h1-7,10-11,17H,8-9,12-14H2,(H,22,24)/t17-/m0/s1
• InChIKey: TUSZSJIPNOBVSX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[(1-benzothiophen-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[(1-benzothiophen-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-{[(1-benzothien-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.275828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0934936
• LogD (pH = 7.4): 2.5973318
• Log P: 2.820012
• 摩尔折射率: 99.6175 cm^3
• 极化性: 40.096073 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6