1-[(4aR,8aS)-1-[4-(piperidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 567741
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc(cc1)N1CCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C29H37N3O3/c33-28(16-21-35-26-9-3-1-4-10-26)31-20-15-27-24(22-31)8-7-19-32(27)29(34)23-11-13-25(14-12-23)30-17-5-2-6-18-30/h1,3-4,9-14,24,27H,2,5-8,15-22H2/t24-,27+/m1/s1
• InChIKey: CJYXKDLABWILIU-SQHAQQRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[4-(piperidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[4-(piperidin-1-yl)benzoyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-6-(3-phenoxypropanoyl)-1-[4-(1-piperidinyl)benzoyl]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): 3.6729155
• LogD (pH = 7.4): 3.687436
• Log P: 3.6876245
• 摩尔折射率: 139.17 cm^3
• 极化性: 53.05709 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -6.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6