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

• ChemBase编号: 443142
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)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)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C17H24N6O2/c1-10(2)12-8-23(9-15(12)18-17(25)22(3)4)16(24)11-5-6-13-14(7-11)20-21-19-13/h5-7,10,12,15H,8-9H2,1-4H3,(H,18,25)(H,19,20,21)/t12-,15+/m0/s1
• InChIKey: ZWNWUYAJQLIWKA-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 8.206414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89322376
• LogD (pH = 7.4): 0.8326921
• Log P: 0.89405715
• 摩尔折射率: 94.9262 cm^3
• 极化性: 36.646503 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.61
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3