1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 826941
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H22N2O2/c17-15-10-18(9-14(15)12-4-5-12)16(20)8-3-11-1-6-13(19)7-2-11/h1-2,6-7,12,14-15,19H,3-5,8-10,17H2/t14-,15+/m1/s1
• InChIKey: KXPMRJWQESRLFK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.761233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6838919
• LogD (pH = 7.4): -0.6545252
• Log P: 0.6575942
• 摩尔折射率: 77.8433 cm^3
• 极化性: 30.62252 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.72
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4