1-[(3S,4R)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 447579
• 分子式: C16H26ClN5O2
• 平均质量: 355.86294
• 单一同位素质量: 355.17750278
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H26ClN5O2/c1-11(2)13-9-21(10-14(13)19-16(24)20(3)4)15(23)5-6-22-8-12(17)7-18-22/h7-8,11,13-14H,5-6,9-10H2,1-4H3,(H,19,24)/t13-,14+/m0/s1
• InChIKey: BUZCSLUFJPVAOP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.621607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65532374
• LogD (pH = 7.4): 0.65533847
• Log P: 0.6553387
• 摩尔折射率: 104.1621 cm^3
• 极化性: 35.87078 Å^3
• 极化表面积: 70.47 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: 1.99
• LOG S: -3.49
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5