[(3R,4S)-4-(morpholin-4-ylmethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 728880
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cnccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C16H25N3O2/c20-13-16-12-19(9-14-2-1-3-17-8-14)11-15(16)10-18-4-6-21-7-5-18/h1-3,8,15-16,20H,4-7,9-13H2/t15-,16-/m1/s1
• InChIKey: RJIQJCBKSVPJRE-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.28753
• LogD (pH = 7.4): -2.024107
• Log P: -0.4672844
• 摩尔折射率: 83.3891 cm^3
• 极化性: 32.589287 Å^3
• 极化表面积: 48.83 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: -1.18
• LOG S: 0.54
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5