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

• ChemBase编号: 671619
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C20H28N4O2/c1-23(2)19-14-24(20(25)6-4-5-15-11-21-22-12-15)13-18(19)16-7-9-17(26-3)10-8-16/h7-12,18-19H,4-6,13-14H2,1-3H3,(H,21,22)/t18-,19+/m0/s1
• InChIKey: SLRXYFHXPLHPPY-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.010939
• LogD (pH = 7.4): 0.7399337
• Log P: 1.8670276
• 摩尔折射率: 103.4309 cm^3
• 极化性: 39.66587 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7