N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 547292
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1(C(=O)C2CCC2)C[C@@H]([C@H](C1)NC(=O)CCn1nnnc1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C1CCC1)CCn1cnnn1
• InChI: InChI=1S/C16H24N6O2/c23-15(6-7-22-10-17-19-20-22)18-14-9-21(8-13(14)11-4-5-11)16(24)12-2-1-3-12/h10-14H,1-9H2,(H,18,23)/t13-,14+/m1/s1
• InChIKey: KVGSFJVRLPUYDN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylcarbonyl)-4-cyclopropylpyrrolidin-3-yl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -2.81
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.15

JChem

• 摩尔折射率: 99.6584 cm^3
• 极化性: 33.33051 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.234126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35026833
• LogD (pH = 7.4): -0.35026777
• Log P: -0.35026777