1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 612608
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-13-14(2)22-24(15(13)3)9-8-20(25)23-11-18(19(21)12-23)16-6-5-7-17(10-16)26-4/h5-7,10,18-19H,8-9,11-12,21H2,1-4H3/t18-,19+/m1/s1
• InChIKey: YMGCEIAEUUSXJE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6912327
• LogD (pH = 7.4): -0.35291085
• Log P: 1.2075386
• 摩尔折射率: 113.6344 cm^3
• 极化性: 39.43038 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5