[(3R,4S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 472565
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H32N4O2/c1-4-22-15(3)18(14(2)19-22)12-21-10-16(17(11-21)13-23)9-20-5-7-24-8-6-20/h16-17,23H,4-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: XGSCJMKGYTWLEY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0842705
• LogD (pH = 7.4): -1.9214836
• Log P: -0.13401249
• 摩尔折射率: 108.9392 cm^3
• 极化性: 37.425144 Å^3
• 极化表面积: 53.76 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: -0.28
• LOG S: -0.41
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6