2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 857222
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: N1(CC(=O)N2CCOCC2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C13H23N3O2/c14-12-8-15(7-11(12)10-1-2-10)9-13(17)16-3-5-18-6-4-16/h10-12H,1-9,14H2/t11-,12+/m1/s1
• InChIKey: WFJQXEPDMVVGPC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[2-(4-morpholinyl)-2-oxoethyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.583062
• LogD (pH = 7.4): -2.9513445
• Log P: -1.0115347
• 摩尔折射率: 69.043 cm^3
• 极化性: 27.450409 Å^3
• 极化表面积: 58.8 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: 0.17
• LOG S: -2.5
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3