4-{[(3S,4S)-3-hydroxy-4-[methyl(propyl)amino]pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 607977
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@@H]([C@H](C1)O)N(CCC)C
• Canonical SMILES: CCCN([C@H]1CN(C[C@@H]1O)Cc1c(=O)n(n(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C20H30N4O2/c1-5-11-21(3)18-13-23(14-19(18)25)12-17-15(2)22(4)24(20(17)26)16-9-7-6-8-10-16/h6-10,18-19,25H,5,11-14H2,1-4H3/t18-,19-/m0/s1
• InChIKey: DJARRXHEVRNGRI-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-[methyl(propyl)amino]pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-[methyl(propyl)amino]pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-({(3S*,4S*)-3-hydroxy-4-[methyl(propyl)amino]-1-pyrrolidinyl}methyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 14.185679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2706525
• LogD (pH = 7.4): -0.8968093
• Log P: 1.1983798
• 摩尔折射率: 105.2308 cm^3
• 极化性: 40.412903 Å^3
• 极化表面积: 50.26 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.46
• 极化表面积: 53.64 Å^2
• 可自由旋转的化学键: 6