3,3-dimethyl-1-[(3S,4R)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 846678
• 分子式: C15H27N7O2
• 平均质量: 337.42058
• 单一同位素质量: 337.22262314
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCn1nnnc1C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C15H27N7O2/c1-10(2)12-8-21(9-13(12)16-15(24)20(4)5)14(23)6-7-22-11(3)17-18-19-22/h10,12-13H,6-9H2,1-5H3,(H,16,24)/t12-,13+/m0/s1
• InChIKey: GZTSDPVTHUGQCV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]pyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.962259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8740362
• LogD (pH = 7.4): -0.8740354
• Log P: -0.8740354
• 摩尔折射率: 102.3712 cm^3
• 极化性: 34.007885 Å^3
• 极化表面积: 96.25 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.98
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5