1-[(4aR,8aS)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 517494
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2occc2)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccco1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-22(12-4-9-18-7-2-1-3-8-18)24-15-13-20-19(17-24)10-5-14-25(20)23(27)21-11-6-16-28-21/h1-3,6-8,11,16,19-20H,4-5,9-10,12-15,17H2/t19-,20+/m1/s1
• InChIKey: IEWQNAIPOIVLPI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(furan-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: (4aR*,8aS*)-1-(2-furoyl)-6-(4-phenylbutanoyl)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): 2.7590215
• LogD (pH = 7.4): 2.7590218
• Log P: 2.7590218
• 摩尔折射率: 108.2527 cm^3
• 极化性: 41.477257 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.54
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5