1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 655493
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H27N3O2/c1-23(2)17-9-7-15(8-10-17)11-21(25)24-13-19(20(22)14-24)16-5-4-6-18(12-16)26-3/h4-10,12,19-20H,11,13-14,22H2,1-3H3/t19-,20+/m1/s1
• InChIKey: LVDGLPMCSHMWCG-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
• 别名: (3R*,4S*)-1-{[4-(dimethylamino)phenyl]acetyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

Provided by Chembridge

• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 104.9008 cm^3
• 极化性: 40.320076 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0242621
• LogD (pH = 7.4): 0.40438727
• Log P: 1.9661218