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

• ChemBase编号: 816952
• 分子式: C15H25N3O3S2
• 平均质量: 359.5073
• 单一同位素质量: 359.13373368
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)c1c(ccs1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)S(=O)(=O)c1sccc1C)C
• InChI: InChI=1S/C15H25N3O3S2/c1-10(2)12-8-18(9-13(12)16-15(19)17(4)5)23(20,21)14-11(3)6-7-22-14/h6-7,10,12-13H,8-9H2,1-5H3,(H,16,19)/t12-,13+/m0/s1
• InChIKey: ZEIZYRXXPNZFLZ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.530545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7812705
• LogD (pH = 7.4): 1.7812706
• Log P: 1.7812706
• 摩尔折射率: 91.3125 cm^3
• 极化性: 36.149185 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3