4-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 716199
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)c2ccc(cc2)O)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)c1ccc(cc1)O
• InChI: InChI=1S/C18H29N3O3/c1-19(2)8-9-20(3)10-15-11-21(12-16(15)13-22)18(24)14-4-6-17(23)7-5-14/h4-7,15-16,22-23H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: BVOBUNXXZZBWOP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.421305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5940974
• LogD (pH = 7.4): -1.9121028
• Log P: -1.0472256
• 摩尔折射率: 96.8006 cm^3
• 极化性: 36.96599 Å^3
• 极化表面积: 67.25 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: 2
• Log P: -0.73
• LOG S: -1.75
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7