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

• ChemBase编号: 395068
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C14H19N3O/c15-13-9-17(8-12(13)11-3-4-11)14(18)6-10-2-1-5-16-7-10/h1-2,5,7,11-13H,3-4,6,8-9,15H2/t12-,13+/m1/s1
• InChIKey: FHVIHMHHNDMHCL-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.127916
• LogD (pH = 7.4): -2.0438168
• Log P: -0.06786533
• 摩尔折射率: 69.1045 cm^3
• 极化性: 27.276552 Å^3
• 极化表面积: 59.22 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: 3
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.03
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3