1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 845448
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C16H26N4O3/c1-13-6-17-20(7-13)11-16(22)19-9-14(15(10-19)12-21)8-18-2-4-23-5-3-18/h6-7,14-15,21H,2-5,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: WSLYURYIPZYBAZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.784613
• LogD (pH = 7.4): -1.3248976
• Log P: -1.1313345
• 摩尔折射率: 98.6481 cm^3
• 极化性: 33.6257 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.87
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5