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

• ChemBase编号: 786299
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)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)c1cccc2c1ccn2C)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)16-11-24(12-17(16)21-20(26)22(3)4)19(25)15-7-6-8-18-14(15)9-10-23(18)5/h6-10,13,16-17H,11-12H2,1-5H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: PPVJMOVAEYLXEO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338588
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8884586
• LogD (pH = 7.4): 1.8884588
• Log P: 1.8884588
• 摩尔折射率: 102.9093 cm^3
• 极化性: 40.158646 Å^3
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 3