(3R,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 577809
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S(=O)(=O)(N1C[C@H](c2oc(cc2)C)[C@H](C1)N)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C15H25N3O4S/c1-11-3-4-15(22-11)13-9-18(10-14(13)16)23(19,20)17-7-5-12(21-2)6-8-17/h3-4,12-14H,5-10,16H2,1-2H3/t13-,14-/m0/s1
• InChIKey: MRWNXAHWQVVVKA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(4-methoxypiperidin-1-ylsulfonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(4-methoxy-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): -3.8200107
• LogD (pH = 7.4): -2.333581
• Log P: -1.0060883
• 摩尔折射率: 87.2655 cm^3
• 极化性: 35.02875 Å^3
• 极化表面积: 89.01 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: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -1.29
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 2