[(3R,4S)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 320027
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H28N4O2/c1-15-20-18(19-4-2-3-5-23(15)19)13-22-11-16(17(12-22)14-24)10-21-6-8-25-9-7-21/h2-5,16-17,24H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: VEZYHJJMMCTIPY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.271355
• LogD (pH = 7.4): -1.9010637
• Log P: -0.60691553
• 摩尔折射率: 99.7432 cm^3
• 极化性: 38.88224 Å^3
• 极化表面积: 53.24 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -0.23
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 5