3-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 435541
• 分子式: C15H23ClN4O
• 平均质量: 310.82232
• 单一同位素质量: 310.15603906
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C15H23ClN4O/c1-18(2)14-10-19(9-13(14)11-3-4-11)15(21)5-6-20-8-12(16)7-17-20/h7-8,11,13-14H,3-6,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: VKRDZLBJJVXLGW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4S*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-cyclopropyl-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): -2.1588578
• LogD (pH = 7.4): -0.5982447
• Log P: 1.074588
• 摩尔折射率: 94.5153 cm^3
• 极化性: 32.431953 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: 1.44
• LOG S: -2.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5