(5S)-5-({[(2-methyl-1-benzothiophen-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 407648
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1(c(sc2c1cccc2)C)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1c(C)sc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C21H23N3OS/c1-15-19(18-6-2-3-7-20(18)26-15)14-24(12-16-5-4-10-22-11-16)13-17-8-9-21(25)23-17/h2-7,10-11,17H,8-9,12-14H2,1H3,(H,23,25)/t17-/m0/s1
• InChIKey: KKVXWOKODLQPQD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(2-methyl-1-benzothiophen-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(2-methyl-1-benzothiophen-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(2-methyl-1-benzothien-3-yl)methyl](pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.387535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5957989
• LogD (pH = 7.4): 2.3703215
• Log P: 3.2519617
• 摩尔折射率: 105.4119 cm^3
• 极化性: 41.853992 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: 3.31
• LOG S: -3.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6