3-(4-chloro-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 816610
• 分子式: C16H25ClN4O3
• 平均质量: 356.8477
• 单一同位素质量: 356.16151836
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H25ClN4O3/c17-15-7-18-21(11-15)2-1-16(23)20-9-13(14(10-20)12-22)8-19-3-5-24-6-4-19/h7,11,13-14,22H,1-6,8-10,12H2/t13-,14-/m1/s1
• InChIKey: KHTUUYDCESBKLS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4568894
• LogD (pH = 7.4): -0.99726063
• Log P: -0.8036985
• 摩尔折射率: 103.1111 cm^3
• 极化性: 35.646927 Å^3
• 极化表面积: 70.83 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: -0.5
• LOG S: -2.69
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6