(3S,4R)-N,N-dimethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 485941
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C21H34N4O/c1-5-6-18-15-25(16-20(18)22(2)3)21(26)17-7-9-19(10-8-17)24-13-11-23(4)12-14-24/h7-10,18,20H,5-6,11-16H2,1-4H3/t18-,20-/m1/s1
• InChIKey: LVTPOLCPKGPTPE-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9068153
• LogD (pH = 7.4): 0.38352647
• Log P: 2.561709
• 摩尔折射率: 109.6126 cm^3
• 极化性: 41.68301 Å^3
• 极化表面积: 30.03 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: 1.53
• LOG S: -3.12
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5