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

• ChemBase编号: 505510
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C2Cc3c(C2)cccc3)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)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H33N3O/c1-21(2)8-9-22(3)12-18-13-23(14-19(18)15-24)20-10-16-6-4-5-7-17(16)11-20/h4-7,18-20,24H,8-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: OFHYENMUGJYDSP-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.3488803
• LogD (pH = 7.4): -3.0446987
• Log P: 1.3758497
• 摩尔折射率: 102.2254 cm^3
• 极化性: 39.723213 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.28
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7