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

• ChemBase编号: 345403
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)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)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H26N4O2/c1-12(2)14-10-23(11-17(14)21-19(25)22(3)4)18(24)16-9-13-7-5-6-8-15(13)20-16/h5-9,12,14,17,20H,10-11H2,1-4H3,(H,21,25)/t14-,17+/m0/s1
• InChIKey: SVHRJMBAJQBYDD-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(1H-indole-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(1H-indole-2-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(1H-indol-2-ylcarbonyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

Provided by Chembridge

• LOG S: -2.58
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 1.04

JChem

• 摩尔折射率: 97.8901 cm^3
• 极化性: 38.39982 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.327073
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5847837
• LogD (pH = 7.4): 1.5847794
• Log P: 1.5847839