(5S)-5-({[(4-methoxy-2,3,6-trimethylphenyl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 793272
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C22H29N3O2/c1-15-11-21(27-4)17(3)16(2)20(15)14-25(12-18-7-9-23-10-8-18)13-19-5-6-22(26)24-19/h7-11,19H,5-6,12-14H2,1-4H3,(H,24,26)/t19-/m0/s1
• InChIKey: FBGSLWRPZZOHPS-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(4-methoxy-2,3,6-trimethylphenyl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(4-methoxy-2,3,6-trimethylphenyl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[(4-methoxy-2,3,6-trimethylbenzyl)(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• LogD (pH = 7.4): 2.3502922
• Log P: 3.112669
• 摩尔折射率: 108.6023 cm^3
• 极化性: 41.728714 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.210216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5789643

Provided by Chembridge

• Log P: 1.99
• LOG S: -2.28
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1