1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 548377
• 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)CCc1n(ncc1)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C14H22N4O/c1-17-11(6-7-16-17)4-5-14(19)18-8-12(10-2-3-10)13(15)9-18/h6-7,10,12-13H,2-5,8-9,15H2,1H3/t12-,13+/m1/s1
• InChIKey: HUPGULSHQCUMQQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1928072
• LogD (pH = 7.4): -2.1884818
• Log P: -0.21367052
• 摩尔折射率: 84.7973 cm^3
• 极化性: 28.592329 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.41
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4