N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 761946
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C15H21N3O2/c1-8-13(14-11(17-8)3-2-4-12(14)19)15(20)18-10-6-5-9(16)7-10/h9-10,17H,2-7,16H2,1H3,(H,18,20)/t9-,10-/m1/s1
• InChIKey: DKOXKHDEQQUUIM-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.949018
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.823318
• LogD (pH = 7.4): -2.129015
• Log P: -0.052329544
• 摩尔折射率: 77.9384 cm^3
• 极化性: 29.346403 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.09
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 2