(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-amine

• ChemBase编号: 737076
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(c2nc(nc(c2)C)CCC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCCc1nc(cc(n1)C)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C
• InChI: InChI=1S/C21H30N4O/c1-6-7-20-22-15(2)12-21(23-20)25-13-18(19(14-25)24(3)4)16-8-10-17(26-5)11-9-16/h8-12,18-19H,6-7,13-14H2,1-5H3/t18-,19+/m0/s1
• InChIKey: MWHRRWRGVQKCPO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methyl-2-propyl-4-pyrimidinyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4276068
• LogD (pH = 7.4): 2.3626664
• Log P: 4.0571327
• 摩尔折射率: 107.4685 cm^3
• 极化性: 40.770447 Å^3
• 极化表面积: 41.49 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: 3.09
• LOG S: -3.42
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6