(3R,4S)-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 616528
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(N1C[C@H](c2oc(cc2)C)[C@H](C1)N)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C16H27N3O4S/c1-12-3-4-16(23-12)14-9-19(10-15(14)17)24(20,21)18-7-5-13(6-8-18)11-22-2/h3-4,13-15H,5-11,17H2,1-2H3/t14-,15-/m0/s1
• InChIKey: CIYKQBPJSAPVOI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[4-(methoxymethyl)piperidin-1-ylsulfonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[4-(methoxymethyl)-1-piperidinyl]sulfonyl}-4-(5-methyl-2-furyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3594098
• LogD (pH = 7.4): -1.8729804
• Log P: -0.5454876
• 摩尔折射率: 92.0835 cm^3
• 极化性: 36.86083 Å^3
• 极化表面积: 89.01 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.62
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 3