1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 552835
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCCn1cncc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCCn1ccnc1
• InChI: InChI=1S/C14H22N4O/c15-13-9-18(8-12(13)11-3-4-11)14(19)2-1-6-17-7-5-16-10-17/h5,7,10-13H,1-4,6,8-9,15H2/t12-,13+/m1/s1
• InChIKey: IYKDOFHRIUROHO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)butanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8909597
• LogD (pH = 7.4): -2.422586
• Log P: -0.3790779
• 摩尔折射率: 73.3443 cm^3
• 极化性: 28.678953 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.35
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5