(4aS,8aR)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 382522
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nc[nH]3)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H27N5O/c1-15-18(23-14-22-15)13-24-10-8-19-16(12-24)5-6-20(26)25(19)11-7-17-4-2-3-9-21-17/h2-4,9,14,16,19H,5-8,10-13H2,1H3,(H,22,23)/t16-,19+/m0/s1
• InChIKey: YVIZMEHIYAKTPA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-methyl-3H-imidazol-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.055677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5955076
• LogD (pH = 7.4): -0.6707515
• Log P: 0.19809447
• 摩尔折射率: 101.0198 cm^3
• 极化性: 39.134266 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.01
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5