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

• ChemBase编号: 684596
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(=O)c2ccc(cc2)C(C)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)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H35N3O2/c1-16(2)17-6-8-18(9-7-17)21(26)24-13-19(20(14-24)15-25)12-23(5)11-10-22(3)4/h6-9,16,19-20,25H,10-15H2,1-5H3/t19-,20-/m1/s1
• InChIKey: SPEOCICFTMJSSS-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[4-(propan-2-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-isopropylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(4-isopropylbenzoyl)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): -2.0882041
• LogD (pH = 7.4): -0.4723937
• Log P: 1.5891378
• 摩尔折射率: 109.0105 cm^3
• 极化性: 41.81067 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8