(4aR,8aR)-1-(furan-2-carbonyl)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 641399
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2occc2)[C@H]2[C@@H](CN(C(=O)c3cc(OC)ccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c1-26-17-7-2-5-15(13-17)20(24)22-11-9-18-16(14-22)6-3-10-23(18)21(25)19-8-4-12-27-19/h2,4-5,7-8,12-13,16,18H,3,6,9-11,14H2,1H3/t16-,18-/m1/s1
• InChIKey: KMSLACZIABSTEK-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-1-(furan-2-carbonyl)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aR)-1-(furan-2-carbonyl)-6-(3-methoxybenzoyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aR*)-1-(2-furoyl)-6-(3-methoxybenzoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7320477
• LogD (pH = 7.4): 1.7320479
• Log P: 1.7320479
• 摩尔折射率: 101.4625 cm^3
• 极化性: 38.28043 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.59
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2