(3S,4R)-N,N-dimethyl-1-(6-phenylpyridazin-3-yl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 458338
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)c1nnc(cc1)c1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H26N4/c1-4-8-16-13-23(14-18(16)22(2)3)19-12-11-17(20-21-19)15-9-6-5-7-10-15/h5-7,9-12,16,18H,4,8,13-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: OEGVSYJMTJVIEX-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(6-phenylpyridazin-3-yl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(6-phenylpyridazin-3-yl)-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-(6-phenyl-3-pyridazinyl)-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5203416
• LogD (pH = 7.4): 1.9492923
• Log P: 3.8466878
• 摩尔折射率: 97.4748 cm^3
• 极化性: 38.076973 Å^3
• 极化表面积: 32.26 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: 2.88
• LOG S: -2.92
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5