1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(benzyloxy)butan-1-one

• ChemBase编号: 819242
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCCOCc1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c19-17-12-20(11-16(17)15-8-9-15)18(21)7-4-10-22-13-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13,19H2/t16-,17+/m1/s1
• InChIKey: SJLFNEDGNFVMEY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(benzyloxy)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(benzyloxy)butan-1-one
• 别名: (3R*,4S*)-1-[4-(benzyloxy)butanoyl]-4-cyclopropyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5875248
• LogD (pH = 7.4): -0.583317
• Log P: 1.3914928
• 摩尔折射率: 87.0599 cm^3
• 极化性: 34.392715 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.17
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7