N-{3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-4-methylbenzamide

• ChemBase编号: 822524
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCNC(=O)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O3/c1-15-3-5-17(6-4-15)22(27)24-12-11-21(26)25-13-19(20(23)14-25)16-7-9-18(28-2)10-8-16/h3-10,19-20H,11-14,23H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: JFUBLRUXVQWDBF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC传统名: N-{3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• 别名: N-{3-[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3851632
• LogD (pH = 7.4): -0.081276685
• Log P: 1.5230634
• 摩尔折射率: 108.9649 cm^3
• 极化性: 41.9312 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.75
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6