(3S,4R)-N,N-dimethyl-4-propyl-1-(pyridazine-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 755899
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C(=O)c2nnccc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccnn1
• InChI: InChI=1S/C14H22N4O/c1-4-6-11-9-18(10-13(11)17(2)3)14(19)12-7-5-8-15-16-12/h5,7-8,11,13H,4,6,9-10H2,1-3H3/t11-,13-/m1/s1
• InChIKey: SVPULASFZAYEJA-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-propyl-1-(pyridazine-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-(pyridazine-3-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-propyl-1-(3-pyridazinylcarbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4314358
• LogD (pH = 7.4): -0.8632603
• Log P: 0.79495347
• 摩尔折射率: 76.4683 cm^3
• 极化性: 28.757341 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4