1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(piperidin-1-yl)ethane-1,2-dione

• ChemBase编号: 863566
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)C(=O)N2CCCCC2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H25N3O3/c1-24-14-7-5-6-13(10-14)15-11-21(12-16(15)19)18(23)17(22)20-8-3-2-4-9-20/h5-7,10,15-16H,2-4,8-9,11-12,19H2,1H3/t15-,16+/m1/s1
• InChIKey: WTXZJQSSYKAHGB-CVEARBPZSA-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-(piperidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(piperidin-1-yl)ethane-1,2-dione
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[oxo(piperidin-1-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3182652
• LogD (pH = 7.4): -0.80440354
• Log P: 0.47410792
• 摩尔折射率: 91.3028 cm^3
• 极化性: 35.59577 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.01
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3