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

• ChemBase编号: 564768
• 分子式: C18H35N3O2S
• 平均质量: 357.5544
• 单一同位素质量: 357.24499838
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)C(C)C)CC(N1CCOCC1)(C)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H35N3O2S/c1-14(2)15-10-20(11-16(15)19-17(22)12-24-5)13-18(3,4)21-6-8-23-9-7-21/h14-16H,6-13H2,1-5H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: RQZAYNRMSFBFNZ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.2
• 极化表面积: 44.81 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.82245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9147321
• LogD (pH = 7.4): -0.52004474
• Log P: 1.4820158
• 摩尔折射率: 102.1451 cm^3
• 极化性: 40.440784 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7