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

• ChemBase编号: 335546
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C19H29N3O2/c23-15-17-14-22(13-16(17)12-21-10-4-1-5-11-21)19(24)8-7-18-6-2-3-9-20-18/h2-3,6,9,16-17,23H,1,4-5,7-8,10-15H2/t16-,17-/m1/s1
• InChIKey: VAJAEJGMYXGUHG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]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): -3.1221447
• LogD (pH = 7.4): -1.6626999
• Log P: 0.25682783
• 摩尔折射率: 95.0143 cm^3
• 极化性: 37.10631 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -0.9
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6