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

• ChemBase编号: 496983
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cc1ccsc1)C
• InChI: InChI=1S/C16H25N3O2S/c1-11(2)13-8-19(9-14(13)17-16(21)18(3)4)15(20)7-12-5-6-22-10-12/h5-6,10-11,13-14H,7-9H2,1-4H3,(H,17,21)/t13-,14+/m0/s1
• InChIKey: BDWXWKCWNZICAY-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.211624
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.326628
• LogD (pH = 7.4): 1.3266281
• Log P: 1.3266282
• 摩尔折射率: 88.0833 cm^3
• 极化性: 33.92566 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4