N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 726162
• 分子式: C16H28N2O
• 平均质量: 264.40632
• 单一同位素质量: 264.22016353
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CC2)C1)C(C)C)CC1CCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CC1)CC1CCC1)C
• InChI: InChI=1S/C16H28N2O/c1-11(2)14-9-18(8-12-4-3-5-12)10-15(14)17-16(19)13-6-7-13/h11-15H,3-10H2,1-2H3,(H,17,19)/t14-,15+/m1/s1
• InChIKey: HWEUSEVJLNEQCB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-isopropylpyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-isopropyl-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.028992
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0462569
• LogD (pH = 7.4): 0.099475905
• Log P: 2.3760877
• 摩尔折射率: 77.4565 cm^3
• 极化性: 30.748411 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.14
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5