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

• ChemBase编号: 394865
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCCNC(=O)C)C1)C(C)C)CC1CC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCCNC(=O)C)CC1CC1)C
• InChI: InChI=1S/C17H31N3O2/c1-12(2)15-10-20(9-14-6-7-14)11-16(15)19-17(22)5-4-8-18-13(3)21/h12,14-16H,4-11H2,1-3H3,(H,18,21)(H,19,22)/t15-,16+/m1/s1
• InChIKey: DZNAXODECKFFOV-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.711974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8239927
• LogD (pH = 7.4): -1.5743036
• Log P: 0.5721134
• 摩尔折射率: 87.7142 cm^3
• 极化性: 34.527676 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.68
• LOG S: -2.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8