1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethan-1-one

• ChemBase编号: 491284
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)COc1cc(c(cc1)C)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H24N2O2/c1-11-3-6-14(7-12(11)2)21-10-17(20)19-8-15(13-4-5-13)16(18)9-19/h3,6-7,13,15-16H,4-5,8-10,18H2,1-2H3/t15-,16+/m1/s1
• InChIKey: XTYPWZKQQFXISD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(3,4-dimethylphenoxy)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.569109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1197987
• LogD (pH = 7.4): -0.11555582
• Log P: 1.8592136
• 摩尔折射率: 82.584 cm^3
• 极化性: 32.383286 Å^3
• 极化表面积: 55.56 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: 1
• Log P: 2.07
• LOG S: -3.07
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4