1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 466807
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2Cc1cccs1)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c25-22(11-14-26-19-7-2-1-3-8-19)24-13-10-21-18(16-24)6-4-12-23(21)17-20-9-5-15-27-20/h1-3,5,7-9,15,18,21H,4,6,10-14,16-17H2/t18-,21+/m1/s1
• InChIKey: PHXNDZFZBRPHDQ-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-6-(3-phenoxypropanoyl)-1-(2-thienylmethyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.032026485
• LogD (pH = 7.4): 1.4107561
• Log P: 3.2855
• 摩尔折射率: 109.1602 cm^3
• 极化性: 42.624073 Å^3
• 极化表面积: 32.78 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: 3.89
• LOG S: -3.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6