N-[(3R,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 315861
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: n1n(c(cc1C)C)CCCN1C[C@@H]([C@@H](NC(=O)CSC)C1)C1CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H30N4OS/c1-13-9-14(2)22(20-13)8-4-7-21-10-16(15-5-6-15)17(11-21)19-18(23)12-24-3/h9,15-17H,4-8,10-12H2,1-3H3,(H,19,23)/t16-,17+/m1/s1
• InChIKey: QEGMPPGJXVLESY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-pyrrolidinyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.387592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0321665
• LogD (pH = 7.4): -0.41175494
• Log P: 1.1414664
• 摩尔折射率: 111.7913 cm^3
• 极化性: 38.861115 Å^3
• 极化表面积: 50.16 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: 2.06
• LOG S: -3.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8