(3R,4S)-N,N-dimethyl-1-(morpholine-4-sulfonyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 365682
• 分子式: C13H27N3O3S
• 平均质量: 305.43678
• 单一同位素质量: 305.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N(C)C)N1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H27N3O3S/c1-4-5-12-10-16(11-13(12)14(2)3)20(17,18)15-6-8-19-9-7-15/h12-13H,4-11H2,1-3H3/t12-,13-/m0/s1
• InChIKey: PFRMJTJAYXIEBE-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-(morpholine-4-sulfonyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-N,N-dimethyl-1-(morpholine-4-sulfonyl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-N,N-dimethyl-1-(4-morpholinylsulfonyl)-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6270058
• LogD (pH = 7.4): -0.852903
• Log P: 0.02020717
• 摩尔折射率: 79.707 cm^3
• 极化性: 32.299725 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.71
• LOG S: -1.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3