(4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 406170
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3sccc3)CC2)CCC1=O)CCN(CC)CC
• Canonical SMILES: CCN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)/C=C/c1cccs1)CC
• InChI: InChI=1S/C21H31N3O2S/c1-3-22(4-2)13-14-24-19-11-12-23(16-17(19)7-9-21(24)26)20(25)10-8-18-6-5-15-27-18/h5-6,8,10,15,17,19H,3-4,7,9,11-14,16H2,1-2H3/b10-8+/t17-,19+/m1/s1
• InChIKey: IZCLBBDLTJFKOR-BULUQRFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(diethylamino)ethyl]-6-[(2E)-3-(2-thienyl)-2-propenoyl]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): -1.2602818
• LogD (pH = 7.4): 0.32721725
• Log P: 1.9469029
• 摩尔折射率: 111.4441 cm^3
• 极化性: 42.607124 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.2
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4