6-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 578379
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c12c(c(c(s1)C(=O)N1C[C@@]3([C@@H](CC1)NCCC3)CO)C)c(=O)[nH]cn2
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C17H22N4O3S/c1-10-12-14(23)19-9-20-15(12)25-13(10)16(24)21-6-3-11-17(7-21,8-22)4-2-5-18-11/h9,11,18,22H,2-8H2,1H3,(H,19,20,23)/t11-,17-/m1/s1
• InChIKey: GWKIGUIMUCXYEW-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridine-6-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 10.074326
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2783873
• LogD (pH = 7.4): -2.3580883
• Log P: -0.5936274
• 摩尔折射率: 96.422 cm^3
• 极化性: 35.634766 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.2
• LOG S: -2.98
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2