1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 585724
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C16H25N3O4/c1-12-6-15(23-17-12)7-16(21)19-9-13(14(10-19)11-20)8-18-2-4-22-5-3-18/h6,13-14,20H,2-5,7-11H2,1H3/t13-,14-/m1/s1
• InChIKey: VDMANYFWJJDILQ-ZIAGYGMSSA-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-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: [(3R*,4R*)-1-[(3-methylisoxazol-5-yl)acetyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.150115
• LogD (pH = 7.4): -1.6904963
• Log P: -1.4969343
• 摩尔折射率: 85.8375 cm^3
• 极化性: 32.827763 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.44
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5