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

• ChemBase编号: 562991
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H29N3O2/c23-15-18-14-22(19(24)10-16-6-5-7-20-11-16)13-17(18)12-21-8-3-1-2-4-9-21/h5-7,11,17-18,23H,1-4,8-10,12-15H2/t17-,18-/m1/s1
• InChIKey: BEEKTEJSLGBIGF-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.13518
• LogD (pH = 7.4): -1.9850237
• Log P: 0.38291186
• 摩尔折射率: 95.4381 cm^3
• 极化性: 37.104702 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: 0.73
• LOG S: -0.94
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5