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

• ChemBase编号: 404027
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(CCC(=O)N2C[C@@H]([C@H](C2)N)C2CC2)ccc1C
• InChI: InChI=1S/C18H26N2O2/c1-12-3-4-13(9-17(12)22-2)5-8-18(21)20-10-15(14-6-7-14)16(19)11-20/h3-4,9,14-16H,5-8,10-11,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: ZJMIQHMPCPLVKA-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-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(3-methoxy-4-methylphenyl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0288916
• LogD (pH = 7.4): -0.024683824
• Log P: 1.9501259
• 摩尔折射率: 87.3668 cm^3
• 极化性: 34.30262 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: 2.41
• LOG S: -3.46
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5