(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methylpyridazin-3-yl)pyrrolidin-3-amine

• ChemBase编号: 774251
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)c1nnc(cc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1ccc(nn1)C
• InChI: InChI=1S/C18H24N4O/c1-13-5-10-18(20-19-13)22-11-16(17(12-22)21(2)3)14-6-8-15(23-4)9-7-14/h5-10,16-17H,11-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: MBIKSUJJCWFNTI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methylpyridazin-3-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methylpyridazin-3-yl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1688544
• LogD (pH = 7.4): 0.4485424
• Log P: 2.0319777
• 摩尔折射率: 94.6583 cm^3
• 极化性: 35.327732 Å^3
• 极化表面积: 41.49 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: 1.45
• LOG S: -1.71
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4