1-[(4aR,8aS)-1-(2,7,8-trimethylquinoline-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 422279
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1)c1c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1cc(C)nc2c1ccc(c2C)C)CCOc1ccccc1
• InChI: InChI=1S/C30H35N3O3/c1-20-11-12-25-26(18-21(2)31-29(25)22(20)3)30(35)33-15-7-8-23-19-32(16-13-27(23)33)28(34)14-17-36-24-9-5-4-6-10-24/h4-6,9-12,18,23,27H,7-8,13-17,19H2,1-3H3/t23-,27+/m1/s1
• InChIKey: UYQOOLIUIFZEDM-KCWPFWIISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(2,7,8-trimethylquinoline-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(2,7,8-trimethylquinoline-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-6-(3-phenoxypropanoyl)-1-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0359716
• LogD (pH = 7.4): 4.044966
• Log P: 4.045082
• 摩尔折射率: 141.1946 cm^3
• 极化性: 55.3604 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -6.39
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5