1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 388227
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C(C)C)C(=O)CCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H28N4O/c1-12(2)14-10-19(11-15(14)18(4)5)16(21)6-7-20-9-13(3)8-17-20/h8-9,12,14-15H,6-7,10-11H2,1-5H3/t14-,15+/m1/s1
• InChIKey: LZJAKFXEEYAHGH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.786247
• LogD (pH = 7.4): -0.22594751
• Log P: 1.4476905
• 摩尔折射率: 96.5539 cm^3
• 极化性: 33.003513 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5