1-[(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 766290
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-11(2)13-8-20(9-14(13)18-17(22)19(3)4)16(21)15-7-6-12(24-15)10-23-5/h6-7,11,13-14H,8-10H2,1-5H3,(H,18,22)/t13-,14+/m0/s1
• InChIKey: JTBICTXWNKXCOA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.693896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4871182
• LogD (pH = 7.4): 1.4871184
• Log P: 1.4871184
• 摩尔折射率: 95.1672 cm^3
• 极化性: 36.290108 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5