3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 778361
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C(C)C)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)C(=O)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H30N4O/c1-11(2)15-9-21(10-16(15)20(5)6)17(22)8-7-14-12(3)18-19-13(14)4/h11,15-16H,7-10H2,1-6H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: QCIONQDLFBNUJC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7283958
• LogD (pH = 7.4): -0.16483457
• Log P: 1.5088454
• 摩尔折射率: 91.1625 cm^3
• 极化性: 34.762245 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.99
• LOG S: -3.13
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5