3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(oxolane-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 615293
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1OCCC1)C2)c1cc(Cl)ccc1)CC1CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C23H25ClN2O3/c24-18-4-1-3-16(11-18)19-12-17-14-25(23(28)21-5-2-10-29-21)9-8-20(17)26(22(19)27)13-15-6-7-15/h1,3-4,11-12,15,21H,2,5-10,13-14H2
• InChIKey: BIHIIQMFPZSFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(oxolane-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(oxolane-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.905304
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3688104
• LogD (pH = 7.4): 2.3688104
• Log P: 2.3688104
• 摩尔折射率: 113.9022 cm^3
• 极化性: 43.2911 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.19
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4