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

• ChemBase编号: 755130
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)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)OCCO2
• InChI: InChI=1S/C20H31N3O4/c1-21(2)6-7-22(3)11-16-12-23(13-17(16)14-24)20(25)15-4-5-18-19(10-15)27-9-8-26-18/h4-5,10,16-17,24H,6-9,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: PSXOGNFLBZDQPX-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8200808
• LogD (pH = 7.4): -2.2042704
• Log P: -0.14273883
• 摩尔折射率: 105.7771 cm^3
• 极化性: 40.680283 Å^3
• 极化表面积: 65.48 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: 0.56
• LOG S: -2.43
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7