N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 696108
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CSC)C1CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H29N3O2S/c1-12(21)19-7-5-14(6-8-19)20-9-15(13-3-4-13)16(10-20)18-17(22)11-23-2/h13-16H,3-11H2,1-2H3,(H,18,22)/t15-,16+/m1/s1
• InChIKey: NHDKOEITJFWXDP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.608991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3702302
• LogD (pH = 7.4): -1.7311498
• Log P: -0.22530536
• 摩尔折射率: 93.9146 cm^3
• 极化性: 36.868896 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5