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

• ChemBase编号: 363980
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@H]1([C@H](CN(C1)C)c1ccccc1)NC(=O)CCCN1C(=O)CCCC1
• Canonical SMILES: CN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-22-14-17(16-8-3-2-4-9-16)18(15-22)21-19(24)10-7-13-23-12-6-5-11-20(23)25/h2-4,8-9,17-18H,5-7,10-15H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: MYJVMTUWMIKAIN-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5481987
• LogD (pH = 7.4): 0.22593564
• Log P: 1.0890001
• 摩尔折射率: 99.1106 cm^3
• 极化性: 38.594063 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6