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

• ChemBase编号: 498858
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)CCc1ccccn1
• InChI: InChI=1S/C19H29N3O3/c23-14-16-13-22(19(25)5-4-17-3-1-2-8-20-17)12-15(16)11-21-9-6-18(24)7-10-21/h1-3,8,15-16,18,23-24H,4-7,9-14H2/t15-,16-/m1/s1
• InChIKey: PADGCOVOLNLVRB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.426032
• LogD (pH = 7.4): -2.7149506
• Log P: -1.2754787
• 摩尔折射率: 96.5966 cm^3
• 极化性: 37.734127 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -0.74
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6