(3S,4R)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 632947
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N4O2S/c1-6-22-13-19(15(3)20-22)26(24,25)23-11-17(18(12-23)21(4)5)16-9-7-14(2)8-10-16/h7-10,13,17-18H,6,11-12H2,1-5H3/t17-,18+/m0/s1
• InChIKey: FFVHFVXPQUPDDY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1-ethyl-3-methylpyrazol-4-ylsulfonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1607165
• LogD (pH = 7.4): 1.5491439
• Log P: 2.0360622
• 摩尔折射率: 116.3911 cm^3
• 极化性: 40.989685 Å^3
• 极化表面积: 58.44 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: 3.13
• LOG S: -3.61
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4