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

• ChemBase编号: 452610
• 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)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H24N2O2/c1-21-14-4-2-3-12(9-14)5-8-17(20)19-10-15(13-6-7-13)16(18)11-19/h2-4,9,13,15-16H,5-8,10-11,18H2,1H3/t15-,16+/m1/s1
• InChIKey: FTFSGLKDYCJUBR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.542313
• LogD (pH = 7.4): -0.5381052
• Log P: 1.4367045
• 摩尔折射率: 82.3256 cm^3
• 极化性: 32.53675 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.97
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5