(3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrrolidin-3-ol

• ChemBase编号: 431630
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1ncc(cc1)CC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1ccc(nc1)CN([C@H]1CN(C[C@@H]1O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-3-16-8-9-19(23-12-16)13-24(2)21-14-25(15-22(21)26)20-10-17-6-4-5-7-18(17)11-20/h4-9,12,20-22,26H,3,10-11,13-15H2,1-2H3/t21-,22-/m0/s1
• InChIKey: COFMTWFLHQIZNA-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(5-ethyl-2-pyridinyl)methyl](methyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17679338
• LogD (pH = 7.4): 1.3832507
• Log P: 3.1257737
• 摩尔折射率: 105.594 cm^3
• 极化性: 41.28395 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.09
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5