(3S,4R)-N,N-dimethyl-1-[4-(2-methylpropyl)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 718864
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)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)CC(C)C
• InChI: InChI=1S/C20H32N2O/c1-6-7-18-13-22(14-19(18)21(4)5)20(23)17-10-8-16(9-11-17)12-15(2)3/h8-11,15,18-19H,6-7,12-14H2,1-5H3/t18-,19-/m1/s1
• InChIKey: YTFDVLZCWUGXRN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[4-(2-methylpropyl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-[4-(2-methylpropyl)benzoyl]-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(4-isobutylbenzoyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 极化性: 37.84189 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0697173
• LogD (pH = 7.4): 2.6378722
• Log P: 4.2961235
• 摩尔折射率: 97.9257 cm^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.51