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

• ChemBase编号: 506628
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[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)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H34N4O/c1-22(2)9-10-23(3)12-18-13-25(14-19(18)16-26)15-20-11-17-7-5-6-8-21(17)24(20)4/h5-8,11,18-19,26H,9-10,12-16H2,1-4H3/t18-,19-/m1/s1
• InChIKey: BTGOJKBVQCVHOQ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.296747
• LogD (pH = 7.4): -2.4409084
• Log P: 1.2299721
• 摩尔折射率: 110.3513 cm^3
• 极化性: 43.92391 Å^3
• 极化表面积: 34.88 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: 1.44
• LOG S: -2.04
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 8