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

• ChemBase编号: 470920
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: N1(c2c(nccn2)N(C)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nccnc1N(C)C
• InChI: InChI=1S/C14H25N5O/c1-17(2)7-11-8-19(9-12(11)10-20)14-13(18(3)4)15-5-6-16-14/h5-6,11-12,20H,7-10H2,1-4H3/t11-,12-/m1/s1
• InChIKey: VQCJFUDRSCYCKP-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.33228
• LogD (pH = 7.4): -1.9099915
• Log P: -0.0028503863
• 摩尔折射率: 83.0992 cm^3
• 极化性: 30.651203 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -0.26
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5