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

• ChemBase编号: 833381
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)Cc2cnccc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O2/c1-23-15-6-4-14(5-7-15)16-11-21(12-17(16)19)18(22)9-13-3-2-8-20-10-13/h2-8,10,16-17H,9,11-12,19H2,1H3/t16-,17+/m1/s1
• InChIKey: JGZKCKHUPQQJIT-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3488533
• LogD (pH = 7.4): -0.96507627
• Log P: 0.64040554
• 摩尔折射率: 88.3153 cm^3
• 极化性: 34.591717 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.92
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4