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

• ChemBase编号: 819636
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(CC(=O)N2CCCCC2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-23-15-7-5-14(6-8-15)16-11-20(12-17(16)19)13-18(22)21-9-3-2-4-10-21/h5-8,16-17H,2-4,9-13,19H2,1H3/t16-,17+/m1/s1
• InChIKey: AXZODHINSJYZFH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3888147
• LogD (pH = 7.4): -0.7851519
• Log P: 0.76560277
• 摩尔折射率: 91.3213 cm^3
• 极化性: 35.826447 Å^3
• 极化表面积: 58.8 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: 1.88
• LOG S: -3.12
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4