(3S,4R)-N,N-dimethyl-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 609079
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)n1cccn1
• InChI: InChI=1S/C24H30N4/c1-18-6-9-20(10-7-18)22-16-27(17-24(22)26(3)4)15-21-14-19(2)8-11-23(21)28-13-5-12-25-28/h5-14,22,24H,15-17H2,1-4H3/t22-,24+/m0/s1
• InChIKey: RIZVGSSPKRJNJU-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.834175
• LogD (pH = 7.4): 1.9667798
• Log P: 4.607278
• 摩尔折射率: 118.1419 cm^3
• 极化性: 45.749832 Å^3
• 极化表面积: 24.3 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: 3.79
• LOG S: -4.16
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5