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

• ChemBase编号: 340436
• 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)CCn1nccc1C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCn1nccc1C
• InChI: InChI=1S/C20H28N4O2/c1-15-9-11-21-24(15)12-10-20(25)23-13-18(19(14-23)22(2)3)16-5-7-17(26-4)8-6-16/h5-9,11,18-19H,10,12-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: SKYZCUUOSSATEX-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]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4998317
• LogD (pH = 7.4): 0.25127885
• Log P: 1.3783754
• 摩尔折射率: 114.071 cm^3
• 极化性: 39.588135 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6