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

• ChemBase编号: 821204
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)C2(CC2)C)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)C1(C)CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H32N2O2/c1-23(13-14-23)22(27)25-15-6-10-19-17-24(16-12-20(19)25)21(26)11-5-9-18-7-3-2-4-8-18/h2-4,7-8,19-20H,5-6,9-17H2,1H3/t19-,20+/m1/s1
• InChIKey: PDXMDURBTKOMRI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(1-methylcyclopropanecarbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(1-methylcyclopropanecarbonyl)-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: (4aR*,8aS*)-1-[(1-methylcyclopropyl)carbonyl]-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): 3.1804056
• LogD (pH = 7.4): 3.180411
• Log P: 3.1804113
• 摩尔折射率: 107.0915 cm^3
• 极化性: 41.8658 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5