[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3,4,5-trifluorobenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 750319
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: N1(C(=O)c2cc(c(c(c2)F)F)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C17H23F3N2O3/c1-21(3-4-25-2)7-12-8-22(9-13(12)10-23)17(24)11-5-14(18)16(20)15(19)6-11/h5-6,12-13,23H,3-4,7-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: KGOXKBNNSOLBAK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3,4,5-trifluorobenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3,4,5-trifluorobenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3,4,5-trifluorobenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4616117
• LogD (pH = 7.4): -0.84008884
• Log P: 0.70661443
• 摩尔折射率: 88.4933 cm^3
• 极化性: 32.90632 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.41
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7