[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 865621
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: N1(c2cc(ncn2)OC)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)c1ncnc(c1)OC
• InChI: InChI=1S/C16H29N5O2/c1-19(2)5-6-20(3)8-13-9-21(10-14(13)11-22)15-7-16(23-4)18-12-17-15/h7,12-14,22H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: LJRCMYARQOUKIQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(6-methoxy-4-pyrimidinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.520363
• LogD (pH = 7.4): -1.8571824
• Log P: 0.2619135
• 摩尔折射率: 94.131 cm^3
• 极化性: 35.400913 Å^3
• 极化表面积: 64.96 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -0.56
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8