1-[(3S,4R)-1-[4-(benzyloxy)butanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 324915
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCCOCc1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCCOCc1ccccc1)C
• InChI: InChI=1S/C21H33N3O3/c1-16(2)18-13-24(14-19(18)22-21(26)23(3)4)20(25)11-8-12-27-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,8,11-15H2,1-4H3,(H,22,26)/t18-,19+/m0/s1
• InChIKey: DMRUIMCYRVGRBT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[4-(benzyloxy)butanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[4-(benzyloxy)butanoyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[4-(benzyloxy)butanoyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.3068695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7878716
• LogD (pH = 7.4): 1.7878718
• Log P: 1.787872
• 摩尔折射率: 106.776 cm^3
• 极化性: 41.465515 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8