(2S)-4-methyl-2-{[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}pentanamide

• ChemBase编号: 829073
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(C(=O)N[C@H](C(=O)N)CC(C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-15(2)12-18(19(22)25)23-20(26)21(24-10-6-3-7-11-24)13-16-8-4-5-9-17(16)14-21/h4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3,(H2,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: KSJXKPSIIDEINU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}pentanamide
• IUPAC传统名: (2S)-4-methyl-2-{[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]formamido}pentanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.781655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52526826
• LogD (pH = 7.4): 2.2481484
• Log P: 2.7701044
• 摩尔折射率: 103.3951 cm^3
• 极化性: 40.433773 Å^3
• 极化表面积: 75.43 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: 3.23
• LOG S: -2.52
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5