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

• ChemBase编号: 688232
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H27N5O3/c1-22(8-9-27-2)10-15-11-23(12-16(15)14-25)19(26)18-13-24(21-20-18)17-6-4-3-5-7-17/h3-7,13,15-16,25H,8-12,14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XZEJBQUCQDLHPE-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7989242
• LogD (pH = 7.4): -1.1774014
• Log P: 0.3693016
• 摩尔折射率: 104.1908 cm^3
• 极化性: 39.906265 Å^3
• 极化表面积: 83.72 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: 1
• Log P: -1.85
• LOG S: -1.65
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8