(4aR,8aS)-6-cyclopropanecarbonyl-1-[3-(furan-2-yl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 556977
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)[C@@H]2[C@@H](CN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cccc(c1)c1ccco1)C1CC1
• InChI: InChI=1S/C23H26N2O3/c26-22(16-8-9-16)24-12-10-20-19(15-24)6-2-11-25(20)23(27)18-5-1-4-17(14-18)21-7-3-13-28-21/h1,3-5,7,13-14,16,19-20H,2,6,8-12,15H2/t19-,20+/m1/s1
• InChIKey: CJPMMOZULBTGLN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-cyclopropanecarbonyl-1-[3-(furan-2-yl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-cyclopropanecarbonyl-1-[3-(furan-2-yl)benzoyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(cyclopropylcarbonyl)-1-[3-(2-furyl)benzoyl]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): 2.4625657
• LogD (pH = 7.4): 2.4625664
• Log P: 2.4625664
• 摩尔折射率: 106.8642 cm^3
• 极化性: 42.09523 Å^3
• 极化表面积: 53.76 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: 2.12
• LOG S: -4.52
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3