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

• ChemBase编号: 600406
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCn1nc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C20H28N4O/c1-15-5-7-17(8-6-15)18-13-23(14-19(18)22(3)4)20(25)10-12-24-11-9-16(2)21-24/h5-9,11,18-19H,10,12-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: JNFMKSNHNHWPHX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.93011343
• LogD (pH = 7.4): 0.8142192
• Log P: 1.9812769
• 摩尔折射率: 112.0908 cm^3
• 极化性: 38.838207 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: 2.3
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5