[(3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 768033
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(c2c(nccn2)N(C)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1nccnc1N(C)C
• InChI: InChI=1S/C18H31N5O2/c1-21(2)17-18(20-6-5-19-17)23-10-15(16(11-23)13-25)9-22-7-3-14(12-24)4-8-22/h5-6,14-16,24-25H,3-4,7-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: RBEJNUQFXMEDAX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[3-(dimethylamino)pyrazin-2-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.1405525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4521081
• LogD (pH = 7.4): -1.8848063
• Log P: -0.22419004
• 摩尔折射率: 101.6415 cm^3
• 极化性: 37.91611 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.84
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6