N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-phenylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 368730
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [C@H]1([C@H](CN(C1)CCN1C(=O)CCC1)c1ccccc1)NC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1c1ccccc1)CCN1CCCC1=O
• InChI: InChI=1S/C21H29N3O2/c25-20-10-5-11-24(20)13-12-23-14-18(16-6-2-1-3-7-16)19(15-23)22-21(26)17-8-4-9-17/h1-3,6-7,17-19H,4-5,8-15H2,(H,22,26)/t18-,19+/m1/s1
• InChIKey: IOCJRCFISINTFG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-phenylpyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-phenylpyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-4-phenyl-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.706424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77434146
• LogD (pH = 7.4): 0.9484855
• Log P: 1.4702684
• 摩尔折射率: 101.6455 cm^3
• 极化性: 39.706955 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: 1.78
• LOG S: -3.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6