2-hydroxy-N-[(3R,4S)-1-(1-phenylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 726909
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CO)C(C)C)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-15(2)18-12-23(13-19(18)21-20(25)14-24)17-8-10-22(11-9-17)16-6-4-3-5-7-16/h3-7,15,17-19,24H,8-14H2,1-2H3,(H,21,25)/t18-,19+/m1/s1
• InChIKey: NCZBZSNORDAPRD-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4S)-1-(1-phenylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4S)-4-isopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: 2-hydroxy-N-[(3R*,4S*)-4-isopropyl-1-(1-phenyl-4-piperidinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.581402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8978683
• LogD (pH = 7.4): -0.5398899
• Log P: 1.4718237
• 摩尔折射率: 101.1661 cm^3
• 极化性: 39.147503 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.62
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5