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

• ChemBase编号: 346572
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1ccncc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C16H25N3O/c20-13-16-12-19(9-14-3-5-17-6-4-14)11-15(16)10-18-7-1-2-8-18/h3-6,15-16,20H,1-2,7-13H2/t15-,16-/m1/s1
• InChIKey: GWDMGSAGADRXKH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -2.7007942
• Log P: 0.15701349
• 摩尔折射率: 81.8556 cm^3
• 极化性: 31.903051 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.050449

Provided by Chembridge

• Log P: -0.08
• LOG S: 0.56
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1