5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 686462
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C17H27N5O3/c1-20-3-2-4-21(6-5-20)9-13-10-22(11-14(13)12-23)17(25)15-7-19-16(24)8-18-15/h7-8,13-14,23H,2-6,9-12H2,1H3,(H,19,24)/t13-,14-/m1/s1
• InChIKey: MCCQTTHLIAOWLV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}carbonyl)-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.898708
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.1320972
• LogD (pH = 7.4): -3.5514703
• Log P: -2.0812933
• 摩尔折射率: 95.3247 cm^3
• 极化性: 36.341263 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.39
• LOG S: -1.02
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4