3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]urea

• ChemBase编号: 331245
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)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)c1ccc(o1)Cn1cccn1)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)15-11-23(12-16(15)21-19(26)22(3)4)18(25)17-7-6-14(27-17)10-24-9-5-8-20-24/h5-9,13,15-16H,10-12H2,1-4H3,(H,21,26)/t15-,16+/m0/s1
• InChIKey: MXCAJLMYWBXTEU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.575792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6984835
• LogD (pH = 7.4): 0.69860023
• Log P: 0.6986018
• 摩尔折射率: 112.7105 cm^3
• 极化性: 38.283703 Å^3
• 极化表面积: 83.61 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.79
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 5