4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-cyclohexyl-N-methylpyridine-2-carboxamide

• ChemBase编号: 407624
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(c2cc(C(=O)N(C3CCCCC3)C)ncc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CN(C(=O)c1nccc(c1)N1C[C@@H]2[C@H](C1)CC=CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N3O/c1-23(18-9-3-2-4-10-18)21(25)20-13-19(11-12-22-20)24-14-16-7-5-6-8-17(16)15-24/h5-6,11-13,16-18H,2-4,7-10,14-15H2,1H3/t16-,17+
• InChIKey: PHVBDLAVHIDQDK-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-cyclohexyl-N-methylpyridine-2-carboxamide
• IUPAC传统名: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-cyclohexyl-N-methylpyridine-2-carboxamide
• 别名: N-cyclohexyl-4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4877028
• LogD (pH = 7.4): 3.545175
• Log P: 3.5459635
• 摩尔折射率: 102.8443 cm^3
• 极化性: 38.59963 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.61
• LOG S: -4.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3