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

• ChemBase编号: 679890
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1nc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C18H29N3O/c1-15-6-5-7-18(19-15)13-21-11-16(17(12-21)14-22)10-20-8-3-2-4-9-20/h5-7,16-17,22H,2-4,8-14H2,1H3/t16-,17-/m1/s1
• InChIKey: AJQJEXUSQHUNMU-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.695723
• LogD (pH = 7.4): -1.7039639
• Log P: 0.8144242
• 摩尔折射率: 90.5259 cm^3
• 极化性: 35.514946 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: 0.94
• LOG S: 0.09
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5