1-[(4aR,8aR)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 772349
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)c2occc2)[C@H]2[C@@H](CN(C(=O)Cc3cc(OC)ccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1ccco1
• InChI: InChI=1S/C22H26N2O4/c1-27-18-7-2-5-16(13-18)14-21(25)23-11-9-19-17(15-23)6-3-10-24(19)22(26)20-8-4-12-28-20/h2,4-5,7-8,12-13,17,19H,3,6,9-11,14-15H2,1H3/t17-,19-/m1/s1
• InChIKey: XQHKUWKCQPXBPN-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-(furan-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethanone
• 别名: (4aR*,8aR*)-1-(2-furoyl)-6-[(3-methoxyphenyl)acetyl]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): 1.7122132
• LogD (pH = 7.4): 1.7122133
• Log P: 1.7122133
• 摩尔折射率: 105.5139 cm^3
• 极化性: 40.327305 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.41
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3