N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 714047
• 分子式: C18H33N3O2S
• 平均质量: 355.53852
• 单一同位素质量: 355.22934831
• SMILES: N1(C(=O)CCCC1)CC(=O)N[C@@H]1[C@H](CN(C1)CCCSC)C(C)C
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)NC(=O)CN1CCCCC1=O)C(C)C
• InChI: InChI=1S/C18H33N3O2S/c1-14(2)15-11-20(8-6-10-24-3)12-16(15)19-17(22)13-21-9-5-4-7-18(21)23/h14-16H,4-13H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: WRZGCTVKFCLAPD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.660499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1697016
• LogD (pH = 7.4): -0.7685056
• Log P: 1.1693462
• 摩尔折射率: 100.5481 cm^3
• 极化性: 39.430065 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8