1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea

• ChemBase编号: 747735
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: [C@H]1([C@H](C1)c1ccccc1)NC(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(N[C@H]1C[C@@H]1c1ccccc1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H23N3O/c1-13-14(2)23-19-9-8-15(10-17(13)19)12-22-21(25)24-20-11-18(20)16-6-4-3-5-7-16/h3-10,18,20,23H,11-12H2,1-2H3,(H2,22,24,25)/t18-,20+/m1/s1
• InChIKey: MVKDQRDSIVHCBJ-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea
• IUPAC传统名: 1-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N'-[(1S*,2R*)-2-phenylcyclopropyl]urea

理论计算性质

JChem

• Acid pKa: 15.239195
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.5840774
• LogD (pH = 7.4): 3.5840774
• Log P: 3.5840774
• 摩尔折射率: 100.6038 cm^3
• 极化性: 39.51385 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 3
• Log P: 3.48
• LOG S: -4.6
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4