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

• ChemBase编号: 839674
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H22N2O3/c1-20-12-3-2-4-13(7-12)21-10-16(19)18-8-14(11-5-6-11)15(17)9-18/h2-4,7,11,14-15H,5-6,8-10,17H2,1H3/t14-,15+/m1/s1
• InChIKey: LOZJIPFBBFQUQQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.569046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3043127
• LogD (pH = 7.4): -1.3000698
• Log P: 0.6746996
• 摩尔折射率: 78.9648 cm^3
• 极化性: 31.378223 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.13
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5