(3S,4S)-1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 837734
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1(ncc(c1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C18H23ClN4O2/c19-15-2-1-3-16(8-15)23-11-14(9-20-23)10-21-12-17(18(24)13-21)22-4-6-25-7-5-22/h1-3,8-9,11,17-18,24H,4-7,10,12-13H2/t17-,18-/m0/s1
• InChIKey: IJJQVNIQMQJCKU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.18468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7291049
• LogD (pH = 7.4): 1.0272359
• Log P: 1.662557
• 摩尔折射率: 98.5245 cm^3
• 极化性: 38.75141 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -1.9
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4