1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one

• ChemBase编号: 346385
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1C[C@@]2([C@H](NCCC2)CC1)CO)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C19H27N5O2/c1-23-16(22-14-4-2-9-21-18(14)23)5-6-17(26)24-11-7-15-19(12-24,13-25)8-3-10-20-15/h2,4,9,15,20,25H,3,5-8,10-13H2,1H3/t15-,19-/m1/s1
• InChIKey: SRJDHCNYABVCMB-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propan-1-one
• 别名: [(4aS*,8aR*)-6-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6752334
• LogD (pH = 7.4): -2.7786207
• Log P: -0.47299534
• 摩尔折射率: 98.1703 cm^3
• 极化性: 38.85079 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.29
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4