1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 451867
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C18H30N4O/c1-6-15-12(2)19-22(13(15)3)11-18(23)21-9-16(14-7-8-14)17(10-21)20(4)5/h14,16-17H,6-11H2,1-5H3/t16-,17+/m1/s1
• InChIKey: WEESINHMHABPHH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7131072
• LogD (pH = 7.4): -0.1503672
• Log P: 1.522452
• 摩尔折射率: 104.3945 cm^3
• 极化性: 35.797905 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.24
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5