(1R,3S,4S)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 348520
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C([C@]12CC[C@@](C2(C)C)([C@H](C1)O)C)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H30N2O2/c1-13-14(2)24-17-7-6-15(10-16(13)17)12-23-19(26)22-9-8-21(5,18(25)11-22)20(22,3)4/h6-7,10,18,24-25H,8-9,11-12H2,1-5H3,(H,23,26)/t18-,21+,22-/m0/s1
• InChIKey: NWOBWWKOWVZTOY-BWAGFHJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4S)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1R,3S,4S)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1R*,3S*,4S*)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.628628
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4341471
• LogD (pH = 7.4): 3.4341488
• Log P: 3.4341488
• 摩尔折射率: 104.1155 cm^3
• 极化性: 41.53898 Å^3
• 极化表面积: 65.12 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: 3
• Log P: 3.25
• LOG S: -4.56
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3