3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[4-(thiophen-2-yl)butanoyl]pyrrolidin-3-yl]urea

• ChemBase编号: 710096
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCCc1sccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCCc1cccs1)C
• InChI: InChI=1S/C18H29N3O2S/c1-13(2)15-11-21(12-16(15)19-18(23)20(3)4)17(22)9-5-7-14-8-6-10-24-14/h6,8,10,13,15-16H,5,7,9,11-12H2,1-4H3,(H,19,23)/t15-,16+/m0/s1
• InChIKey: VADDFROTNXWABI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.200485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3482046
• LogD (pH = 7.4): 2.3482049
• Log P: 2.3482049
• 摩尔折射率: 97.2234 cm^3
• 极化性: 37.59986 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6