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

• ChemBase编号: 676960
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cscc3)CC2)CCC1=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cscc1
• InChI: InChI=1S/C22H28N2O3S/c1-26-20-5-3-16(11-21(20)27-2)13-24-19-7-9-23(12-17-8-10-28-15-17)14-18(19)4-6-22(24)25/h3,5,8,10-11,15,18-19H,4,6-7,9,12-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: JBTFJKNGAKLCRE-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44124112
• LogD (pH = 7.4): 1.2429421
• Log P: 2.6294804
• 摩尔折射率: 111.6079 cm^3
• 极化性: 43.298893 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.59
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4