1-[(4aR,8aS)-1-[2-(3-chlorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one

• ChemBase编号: 394518
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)[C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C24H27ClN2O3/c25-20-8-4-6-18(14-20)15-23(28)27-12-5-7-19-16-26(13-11-22(19)27)24(29)17-30-21-9-2-1-3-10-21/h1-4,6,8-10,14,19,22H,5,7,11-13,15-17H2/t19-,22+/m1/s1
• InChIKey: RZEMRRMBLQSMTR-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(3-chlorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(3-chlorophenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-2-phenoxyethanone
• 别名: (4aR*,8aS*)-1-[(3-chlorophenyl)acetyl]-6-(phenoxyacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.583088
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0764115
• LogD (pH = 7.4): 3.0764117
• Log P: 3.0764117
• 摩尔折射率: 116.7562 cm^3
• 极化性: 45.523914 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: 3.4
• LOG S: -4.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5