(3S,4R)-1-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 703505
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)c2cc(c(cc2)OC)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(c(c1)C)OC
• InChI: InChI=1S/C18H28N2O2/c1-6-7-15-11-20(12-16(15)19(3)4)18(21)14-8-9-17(22-5)13(2)10-14/h8-10,15-16H,6-7,11-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: JBBHMQYCLVDHQV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(4-methoxy-3-methylbenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26411045
• LogD (pH = 7.4): 1.3040445
• Log P: 2.9622955
• 摩尔折射率: 90.6383 cm^3
• 极化性: 34.813957 Å^3
• 极化表面积: 32.78 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: 2.63
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5