(5S)-5-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 596145
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-11-18-6-2-5-17(18)10-19(21)14-25(13-16-4-3-9-23-12-16)15-20-7-8-22(26)24-20/h3-4,9-12,20H,2,5-8,13-15H2,1H3,(H,24,26)/t20-/m0/s1
• InChIKey: VBXUETSKUYMXBV-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.2118635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8740816
• LogD (pH = 7.4): 2.3661754
• Log P: 2.5800903
• 摩尔折射率: 106.3599 cm^3
• 极化性: 41.0722 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7