N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 594817
• 分子式: C14H26N2O2S
• 平均质量: 286.43344
• 单一同位素质量: 286.17149908
• SMILES: [C@H]1([C@@H](NC(=O)CCSC)CN(C1)CCOC)C1CC1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCSC
• InChI: InChI=1S/C14H26N2O2S/c1-18-7-6-16-9-12(11-3-4-11)13(10-16)15-14(17)5-8-19-2/h11-13H,3-10H2,1-2H3,(H,15,17)/t12-,13+/m1/s1
• InChIKey: HOTVZXCACKCIDN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.874531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1025195
• LogD (pH = 7.4): -0.39539835
• Log P: 0.9185873
• 摩尔折射率: 79.8368 cm^3
• 极化性: 31.547888 Å^3
• 极化表面积: 41.57 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: 0.62
• LOG S: -1.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8