(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 360860
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O2/c1-6-11-25-15(2)18(12-22-25)21(26)24-13-19(20(14-24)23(3)4)16-7-9-17(27-5)10-8-16/h7-10,12,19-20H,6,11,13-14H2,1-5H3/t19-,20+/m0/s1
• InChIKey: HDBXOARSSQIEMT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67719233
• LogD (pH = 7.4): 1.0736623
• Log P: 2.2002926
• 摩尔折射率: 119.8158 cm^3
• 极化性: 41.138306 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6