(4aS,8aR)-6-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 854478
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C22H30N2O4/c25-12-2-1-10-24-19-9-11-23(15-18(19)6-8-21(24)26)22(27)17-5-7-20-16(14-17)4-3-13-28-20/h5,7,14,18-19,25H,1-4,6,8-13,15H2/t18-,19+/m0/s1
• InChIKey: NZNWFWVZMVVKLU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0105091
• LogD (pH = 7.4): 1.0105098
• Log P: 1.0105098
• 摩尔折射率: 107.4683 cm^3
• 极化性: 41.04437 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.67
• LOG S: -3.44
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5