(3S,4R)-N,N-dimethyl-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 612882
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H30N4O/c1-6-11-25-13-18(16(3)22-25)21(26)24-12-19(20(14-24)23(4)5)17-9-7-15(2)8-10-17/h7-10,13,19-20H,6,11-12,14H2,1-5H3/t19-,20+/m0/s1
• InChIKey: HVYFGYLCMUHQKE-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.106882796
• LogD (pH = 7.4): 1.6366132
• Log P: 2.803194
• 摩尔折射率: 117.8356 cm^3
• 极化性: 40.38673 Å^3
• 极化表面积: 41.37 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: 2.19
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5