(4aS,8aR)-6-(2,3-dihydro-1H-indene-5-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 473045
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc4c(cc3)CCC4)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H30N2O3/c1-27-13-3-11-24-20-10-12-23(15-19(20)8-9-21(24)25)22(26)18-7-6-16-4-2-5-17(16)14-18/h6-7,14,19-20H,2-5,8-13,15H2,1H3/t19-,20+/m0/s1
• InChIKey: VLPFEPBEDBHMAD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,3-dihydro-1H-indene-5-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,3-dihydro-1H-indene-5-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8171726
• LogD (pH = 7.4): 1.8171734
• Log P: 1.8171734
• 摩尔折射率: 106.0823 cm^3
• 极化性: 40.34616 Å^3
• 极化表面积: 49.85 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: 1.88
• LOG S: -3.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5