3,3-dimethyl-1-[(3S,4R)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 841761
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)13-9-21(10-14(13)19-17(23)20(3)4)16(22)12-7-6-8-18-15(12)24-5/h6-8,11,13-14H,9-10H2,1-5H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: CPEWLENASPASDV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.799996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5707473
• LogD (pH = 7.4): 1.5710195
• Log P: 1.5710231
• 摩尔折射率: 97.8416 cm^3
• 极化性: 37.21651 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.04
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4