1-[(4aR,8aS)-1-{[4-(furan-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]ethan-1-one

• ChemBase编号: 399439
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)C)CC2)CCC1)Cc1ccc(c2occc2)cc1
• Canonical SMILES: CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H26N2O2/c1-16(24)22-12-10-20-19(15-22)4-2-11-23(20)14-17-6-8-18(9-7-17)21-5-3-13-25-21/h3,5-9,13,19-20H,2,4,10-12,14-15H2,1H3/t19-,20+/m1/s1
• InChIKey: XOERYTWTIBFCJW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-{[4-(furan-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-{[4-(furan-2-yl)phenyl]methyl}-octahydro-1,6-naphthyridin-6-yl]ethanone
• 别名: (4aR*,8aS*)-6-acetyl-1-[4-(2-furyl)benzyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0148394
• LogD (pH = 7.4): 0.38223085
• Log P: 2.3261745
• 摩尔折射率: 99.1359 cm^3
• 极化性: 39.6997 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.45
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3