1-{2-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 550167
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C[C@@H]([C@H](C1)O)N(C)C)CCc1ccccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)Cn1nc(n(c1=O)CCc1ccccc1)C)C
• InChI: InChI=1S/C19H27N5O3/c1-14-20-24(13-18(26)22-11-16(21(2)3)17(25)12-22)19(27)23(14)10-9-15-7-5-4-6-8-15/h4-8,16-17,25H,9-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: MISFCUKIDNAQEO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-{2-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
• 别名: 2-{2-[(3S*,4S*)-3-(dimethylamino)-4-hydroxy-1-pyrrolidinyl]-2-oxoethyl}-5-methyl-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.148526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3983982
• LogD (pH = 7.4): -0.62542653
• Log P: 0.29557258
• 摩尔折射率: 101.7096 cm^3
• 极化性: 39.26289 Å^3
• 极化表面积: 79.69 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: 5
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.85
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 6