1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 830536
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C17H25N3O2/c21-13-16-12-20(11-15(16)10-19-6-1-2-7-19)17(22)8-14-4-3-5-18-9-14/h3-5,9,15-16,21H,1-2,6-8,10-13H2/t15-,16-/m1/s1
• InChIKey: FTPJLRPWPYAXDE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: [(3R*,4R*)-1-(3-pyridinylacetyl)-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.956097
• LogD (pH = 7.4): -2.5448203
• Log P: -0.50622547
• 摩尔折射率: 86.2361 cm^3
• 极化性: 33.422928 Å^3
• 极化表面积: 56.67 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: -0.4
• LOG S: -1.08
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5