[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 678562
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1nc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C19H31N3O/c1-16-7-6-8-19(20-16)14-22-12-17(18(13-22)15-23)11-21-9-4-2-3-5-10-21/h6-8,17-18,23H,2-5,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: MXMLIOLNKLXMLR-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2911937
• LogD (pH = 7.4): -1.6542323
• Log P: 1.2589929
• 摩尔折射率: 95.1269 cm^3
• 极化性: 37.359528 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -0.49
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5