[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methyl-1,3-benzoxazole-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 565591
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C20H30N4O3/c1-14-21-18-6-5-15(9-19(18)27-14)20(26)24-11-16(17(12-24)13-25)10-23(4)8-7-22(2)3/h5-6,9,16-17,25H,7-8,10-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: XVYUDEQRUZSYMG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methyl-1,3-benzoxazole-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methyl-1,3-benzoxazole-6-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8635347
• LogD (pH = 7.4): -2.2477186
• Log P: -0.18618704
• 摩尔折射率: 105.9255 cm^3
• 极化性: 41.622543 Å^3
• 极化表面积: 73.05 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: 6
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.58
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7