3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 482781
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H30N4O2/c1-14-15(2)22-23-19(14)10-11-21(26)25-12-18(20(13-25)24(3)4)16-6-8-17(27-5)9-7-16/h6-9,18,20H,10-13H2,1-5H3,(H,22,23)/t18-,20+/m0/s1
• InChIKey: STVQYMLFTVMLCN-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86870414
• LogD (pH = 7.4): 0.88226265
• Log P: 2.0093577
• 摩尔折射率: 108.597 cm^3
• 极化性: 41.351173 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.85
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6