1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-phenylpentan-1-one

• ChemBase编号: 679537
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCCCc1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C18H26N2O/c19-17-13-20(12-16(17)15-10-11-15)18(21)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,19H2/t16-,17+/m1/s1
• InChIKey: SNQIPOCYMVZABV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-5-phenylpentan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-(5-phenylpentanoyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4955045
• LogD (pH = 7.4): 0.50870335
• Log P: 2.483513
• 摩尔折射率: 85.0644 cm^3
• 极化性: 33.64161 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.76
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6