1-[(4aR,8aS)-1-(1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 738579
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCc4cnccc4)CC3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cc2c([nH]1)cccc2)CCc1cccnc1
• InChI: InChI=1S/C25H28N4O2/c30-24(10-9-18-5-3-12-26-16-18)28-14-11-23-20(17-28)7-4-13-29(23)25(31)22-15-19-6-1-2-8-21(19)27-22/h1-3,5-6,8,12,15-16,20,23,27H,4,7,9-11,13-14,17H2/t20-,23+/m1/s1
• InChIKey: WZGUTWSKRWUGMC-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(1H-indole-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (4aR*,8aS*)-1-(1H-indol-2-ylcarbonyl)-6-[3-(3-pyridinyl)propanoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 摩尔折射率: 120.0679 cm^3
• 极化性: 47.078636 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.323962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9633852
• LogD (pH = 7.4): 2.0539706
• Log P: 2.0552971

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.45