1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one

• ChemBase编号: 726709
• 分子式: C24H32N4OS2
• 平均质量: 456.66708
• 单一同位素质量: 456.20175366
• SMILES: N1(C(=O)C[C@H]2NC(=S)N[C@@H](C2)C)[C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H32N4OS2/c1-16-11-19(26-24(30)25-16)13-23(29)28-9-4-6-18-14-27(10-8-21(18)28)15-20-12-17-5-2-3-7-22(17)31-20/h2-3,5,7,12,16,18-19,21H,4,6,8-11,13-15H2,1H3,(H2,25,26,30)/t16-,18-,19+,21+/m1/s1
• InChIKey: SONVUNATUCGRCE-RBAQFSTRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
• 别名: (4S*,6R*)-4-{2-[(4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)octahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}-6-methyltetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.201376
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.42222
• LogD (pH = 7.4): 1.0051361
• Log P: 2.9036732
• 摩尔折射率: 130.7856 cm^3
• 极化性: 52.22767 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 3.74
• LOG S: -4.09
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4