N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 776539
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(C1)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C22H28N4O/c1-16-21(20-7-9-23-11-19(20)12-24-16)13-25-22(27)15-26-10-8-18(14-26)17-5-3-2-4-6-17/h2-6,12,18,23H,7-11,13-15H2,1H3,(H,25,27)
• InChIKey: OFBMWYQOJSNKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.379248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0519843
• LogD (pH = 7.4): -0.795801
• Log P: 1.2258687
• 摩尔折射率: 108.504 cm^3
• 极化性: 41.853928 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.6
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5