1-[(3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 733779
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)15-11-22(12-16(15)20-18(25)21(6)7)17(24)14-8-9-23(10-14)19(3,4)5/h8-10,13,15-16H,11-12H2,1-7H3,(H,20,25)/t15-,16+/m0/s1
• InChIKey: ZZYSPDVRARMYCC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(1-tert-butylpyrrole-3-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.9235404
• LogD (pH = 7.4): 1.9235406
• Log P: 1.9235406
• 摩尔折射率: 100.3872 cm^3
• 极化性: 38.194145 Å^3
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.3833685
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 1.71
• LOG S: -3.2
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2