2-cyclopentyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylacetamide

• ChemBase编号: 532477
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H29N3O/c1-16-21(20-11-12-24-13-19(20)14-25-16)15-26-23(27)22(18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,14,18,22,24H,5-6,9-13,15H2,1H3,(H,26,27)
• InChIKey: DRRFEYGNVHUKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylacetamide
• 别名: 2-cyclopentyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.503594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06472917
• LogD (pH = 7.4): 1.4675084
• Log P: 2.964121
• 摩尔折射率: 108.8132 cm^3
• 极化性: 42.251736 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.57
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5