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

• ChemBase编号: 382169
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-13-17(14(2)23(3)22-13)9-10-20(25)24-11-18(19(21)12-24)15-5-7-16(26-4)8-6-15/h5-8,18-19H,9-12,21H2,1-4H3/t18-,19+/m1/s1
• InChIKey: GXPPDAHENPJGBO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): -1.8493085
• LogD (pH = 7.4): -0.54293394
• Log P: 1.0614382
• 摩尔折射率: 113.7178 cm^3
• 极化性: 39.426086 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: 1.75
• LOG S: -3.29
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5