N-[(2S)-pyrrolidin-2-ylmethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 382332
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: n1(c2c(c(c1C)CC(=O)NC[C@H]1NCCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC[C@@H]1CCCN1)C
• InChI: InChI=1S/C22H35N3O2/c1-14(2)13-25-15(3)17(9-20(27)24-12-16-7-6-8-23-16)21-18(25)10-22(4,5)11-19(21)26/h14,16,23H,6-13H2,1-5H3,(H,24,27)/t16-/m0/s1
• InChIKey: PNPUGFMGRSWQAT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-pyrrolidin-2-ylmethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[(2S)-pyrrolidin-2-ylmethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(2S)-pyrrolidin-2-ylmethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.869682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6985002
• LogD (pH = 7.4): -0.3075139
• Log P: 2.535352
• 摩尔折射率: 109.8934 cm^3
• 极化性: 42.35344 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 6