[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 659647
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C19H27N5O3/c1-23(7-8-27-2)9-16-10-24(11-17(16)12-25)19(26)15-5-3-14(4-6-15)18-20-13-21-22-18/h3-6,13,16-17,25H,7-12H2,1-2H3,(H,20,21,22)/t16-,17-/m1/s1
• InChIKey: WLUVOPYJVUQDPT-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.559568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0273447
• LogD (pH = 7.4): -1.351148
• Log P: -0.20226915
• 摩尔折射率: 116.1167 cm^3
• 极化性: 39.896935 Å^3
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.94
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 8