(2E)-1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 781749
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: N1([C@H]2[C@@H](CN(Cc3sccc3)CC2)CCC1)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC[C@H]3[C@H]2CCN(C3)Cc2cccs2)ccc1OC
• InChI: InChI=1S/C24H30N2O3S/c1-28-22-9-7-18(15-23(22)29-2)8-10-24(27)26-12-3-5-19-16-25(13-11-21(19)26)17-20-6-4-14-30-20/h4,6-10,14-15,19,21H,3,5,11-13,16-17H2,1-2H3/b10-8+/t19-,21-/m1/s1
• InChIKey: LOXOMTGNRFXWPZ-GRPDDSCNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• 别名: (4aR*,8aR*)-1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-6-(2-thienylmethyl)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): 0.3657287
• LogD (pH = 7.4): 1.9505649
• Log P: 3.575673
• 摩尔折射率: 121.8413 cm^3
• 极化性: 46.81397 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: 3.89
• LOG S: -3.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4