2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 647191
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: [C@H]1([C@@H](NC(=O)CC2CCC2)CN(C1)CCCn1nccc1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CCCn1cccn1)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c24-19(12-15-4-1-5-15)21-18-14-22(13-17(18)16-6-7-16)9-3-11-23-10-2-8-20-23/h2,8,10,15-18H,1,3-7,9,11-14H2,(H,21,24)/t17-,18+/m1/s1
• InChIKey: QVRVEVYNZZETGP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-[3-(pyrazol-1-yl)propyl]pyrrolidin-3-yl]acetamide
• 别名: 2-cyclobutyl-N-{(3R*,4S*)-4-cyclopropyl-1-[3-(1H-pyrazol-1-yl)propyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.700146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6962639
• LogD (pH = 7.4): -0.23370458
• Log P: 1.6099266
• 摩尔折射率: 106.1452 cm^3
• 极化性: 37.06906 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8