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

• ChemBase编号: 362503
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: N1(C(=O)c2n(ccc2)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)c1cccn1C
• InChI: InChI=1S/C17H30N4O2/c1-18(2)8-9-19(3)10-14-11-21(12-15(14)13-22)17(23)16-6-5-7-20(16)4/h5-7,14-15,22H,8-13H2,1-4H3/t14-,15-/m1/s1
• InChIKey: YILWCNSXBMHGSE-HUUCEWRRSA-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-pyrrole-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.37
• 极化表面积: 51.95 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1096516
• LogD (pH = 7.4): -2.4938414
• Log P: -0.43231007
• 摩尔折射率: 94.3527 cm^3
• 极化性: 35.835484 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 7