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

• ChemBase编号: 861380
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCC1CCCC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCC1CCCC1
• InChI: InChI=1S/C18H27N3O/c1-13-17(16-8-9-19-10-15(16)11-20-13)12-21-18(22)7-6-14-4-2-3-5-14/h11,14,19H,2-10,12H2,1H3,(H,21,22)
• InChIKey: LWGKOHDOLKDLMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.655311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2969509
• LogD (pH = 7.4): 0.23528644
• Log P: 1.7318996
• 摩尔折射率: 88.7447 cm^3
• 极化性: 34.484577 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: 1.45
• LOG S: -1.34
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5