[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 681047
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)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)cc(o2)C
• InChI: InChI=1S/C21H31N3O3/c1-15-9-17-10-16(5-6-20(17)27-15)21(26)24-12-18(19(13-24)14-25)11-23(4)8-7-22(2)3/h5-6,9-10,18-19,25H,7-8,11-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: AAPAHHYTEGOVDV-RTBURBONSA-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-benzofuran-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]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): -2.9745283
• LogD (pH = 7.4): -1.3587182
• Log P: 0.7028134
• 摩尔折射率: 108.8105 cm^3
• 极化性: 42.50379 Å^3
• 极化表面积: 60.16 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7