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

• ChemBase编号: 817121
• 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(Cc3cscc3)CC2)CCC1=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccsc1
• InChI: InChI=1S/C22H28N2O2S/c1-26-21-5-3-2-4-18(21)8-12-24-20-9-11-23(14-17-10-13-27-16-17)15-19(20)6-7-22(24)25/h2-5,10,13,16,19-20H,6-9,11-12,14-15H2,1H3/t19-,20+/m1/s1
• InChIKey: GFRUMHVNSLADTN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(2-methoxyphenyl)ethyl]-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(2-methoxyphenyl)ethyl]-6-(thiophen-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(2-methoxyphenyl)ethyl]-6-(3-thienylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.016982628
• LogD (pH = 7.4): 1.7071229
• Log P: 3.0758128
• 摩尔折射率: 109.8997 cm^3
• 极化性: 42.618835 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: 3.56
• LOG S: -2.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5