1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 499333
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: N1(C(=O)Cc2c(C)cccc2)[C@H]2[C@@H](CN(Cc3sccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)Cc1cccs1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2OS/c1-17-6-2-3-7-18(17)14-22(25)24-11-4-8-19-15-23(12-10-21(19)24)16-20-9-5-13-26-20/h2-3,5-7,9,13,19,21H,4,8,10-12,14-16H2,1H3/t19-,21-/m1/s1
• InChIKey: FQCSGHHITDWMHG-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: (4aR*,8aR*)-1-[(2-methylphenyl)acetyl]-6-(2-thienylmethyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.68416506
• LogD (pH = 7.4): 2.282837
• Log P: 3.879345
• 摩尔折射率: 108.2618 cm^3
• 极化性: 41.8731 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.95
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4