N-[(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 545438
• 分子式: C16H24N2O2S2
• 平均质量: 340.50396
• 单一同位素质量: 340.12792002
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C1CSCCSC1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C1CSCCSC1
• InChI: InChI=1S/C16H24N2O2S2/c1-11-3-4-16(20-11)14-7-18(8-15(14)17-12(2)19)13-9-21-5-6-22-10-13/h3-4,13-15H,5-10H2,1-2H3,(H,17,19)/t14-,15-/m1/s1
• InChIKey: MXIJWIIBHGYCFR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1,4-dithiepan-6-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1,4-dithiepan-6-yl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.381676
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6699975
• LogD (pH = 7.4): 0.0982825
• Log P: 1.0919509
• 摩尔折射率: 94.1529 cm^3
• 极化性: 36.620247 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.24
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3