N-[(3R,4S)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 758744
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@H]1([C@H](CN(C1)CCO)c1ccccc1)NC(=O)CCN1C(=O)CCCC1
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C20H29N3O3/c24-13-12-22-14-17(16-6-2-1-3-7-16)18(15-22)21-19(25)9-11-23-10-5-4-8-20(23)26/h1-3,6-7,17-18,24H,4-5,8-15H2,(H,21,25)/t17-,18+/m1/s1
• InChIKey: SGWBNCFXLYEHTH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[(3R*,4S*)-1-(2-hydroxyethyl)-4-phenyl-3-pyrrolidinyl]-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.337325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3911302
• LogD (pH = 7.4): -0.6234257
• Log P: 0.11023684
• 摩尔折射率: 100.6479 cm^3
• 极化性: 39.218433 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7