[(3R,4R)-1-(3,4-difluorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 510808
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O3/c18-15-2-1-12(7-16(15)19)17(23)21-9-13(14(10-21)11-22)8-20-3-5-24-6-4-20/h1-2,7,13-14,22H,3-6,8-11H2/t13-,14-/m1/s1
• InChIKey: UQHIIQRSFQMJCW-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-difluorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-difluorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3,4-difluorobenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2313983
• LogD (pH = 7.4): 0.20954393
• Log P: 0.39238754
• 摩尔折射率: 86.3079 cm^3
• 极化性: 32.41497 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.46
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4