N-cyclopentyl-4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-4-oxobutanamide

• ChemBase编号: 761705
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H28N2O2/c1-3-7-16-11-6-8-14(2)20(16)18(22)13-12-17(21)19-15-9-4-5-10-15/h3,6,8,14-16H,1,4-5,7,9-13H2,2H3,(H,19,21)/t14-,16-/m1/s1
• InChIKey: XLUJFULAUZTYKJ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
• 别名: 4-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-N-cyclopentyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.9932165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1539664
• LogD (pH = 7.4): 2.153967
• Log P: 2.153967
• 摩尔折射率: 89.396 cm^3
• 极化性: 34.35705 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.68
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6