(3R,4S)-1-[(4-methylpiperidin-1-yl)sulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 588240
• 分子式: C13H27N3O2S
• 平均质量: 289.43738
• 单一同位素质量: 289.18239812
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)N1CCC(CC1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)N1CCC(CC1)C
• InChI: InChI=1S/C13H27N3O2S/c1-3-4-12-9-16(10-13(12)14)19(17,18)15-7-5-11(2)6-8-15/h11-13H,3-10,14H2,1-2H3/t12-,13-/m0/s1
• InChIKey: FPDOHXHXGPDKGC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(4-methylpiperidin-1-yl)sulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(4-methylpiperidin-1-ylsulfonyl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(4-methyl-1-piperidinyl)sulfonyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.415955
• LogD (pH = 7.4): -1.3946916
• Log P: 0.5604645
• 摩尔折射率: 77.2538 cm^3
• 极化性: 31.585917 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.82
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2