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

• ChemBase编号: 593107
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H29N5O/c1-23-7-4-8-24(10-9-23)12-16-13-25(14-17(16)15-26)20-11-21-18-5-2-3-6-19(18)22-20/h2-3,5-6,11,16-17,26H,4,7-10,12-15H2,1H3/t16-,17-/m1/s1
• InChIKey: CBFXAFCMOUITLI-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.673175
• LogD (pH = 7.4): -1.1270487
• Log P: 0.96290493
• 摩尔折射率: 104.9788 cm^3
• 极化性: 41.5221 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -0.6
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4