(2S,4R)-4-hydroxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 612942
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)[C@H]1NC[C@@H](C1)O)CCc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-21-10-8-16(9-11-21)22(12-7-15-5-3-2-4-6-15)19(24)18-13-17(23)14-20-18/h2-6,16-18,20,23H,7-14H2,1H3/t17-,18+/m1/s1
• InChIKey: VXNRHVXZZSBTQS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5057397
• LogD (pH = 7.4): -2.386954
• Log P: 0.43551093
• 摩尔折射率: 95.8165 cm^3
• 极化性: 37.692307 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.04
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5