[(3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 537813
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@@H]([C@@H](C1)CN1CCCN(CC1)C)CO
• InChI: InChI=1S/C20H32N4O3/c1-3-27-19-18(6-4-7-21-19)20(26)24-13-16(17(14-24)15-25)12-23-9-5-8-22(2)10-11-23/h4,6-7,16-17,25H,3,5,8-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ONLQGKPXERAGDM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2-ethoxypyridin-3-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.807393
• LogD (pH = 7.4): -2.2439294
• Log P: -0.19151478
• 摩尔折射率: 107.0845 cm^3
• 极化性: 40.950848 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.12
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6