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

• ChemBase编号: 631290
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-27-17-9-6-15(7-10-17)19-13-25(14-20(19)23)22(26)11-8-16-12-24-21-5-3-2-4-18(16)21/h2-7,9-10,12,19-20,24H,8,11,13-14,23H2,1H3/t19-,20+/m1/s1
• InChIKey: AAVJJIIYGHMDLS-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(1H-indol-3-yl)propanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 摩尔折射率: 106.1597 cm^3
• 极化性: 42.57003 Å^3
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5068178
• LogD (pH = 7.4): 0.7970683
• Log P: 2.4014087

Provided by Chembridge

• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.25