(4aR,8aS)-6-(1-methylpiperidin-4-yl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 765819
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1([C@@H]2[C@@H](CN(C3CCN(CC3)C)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C20H30N4O/c1-22-10-6-18(7-11-22)23-12-8-19-17(15-23)4-5-20(25)24(19)14-16-3-2-9-21-13-16/h2-3,9,13,17-19H,4-8,10-12,14-15H2,1H3/t17-,19+/m1/s1
• InChIKey: WLYWWUOVBJDSSX-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-methylpiperidin-4-yl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(1-methylpiperidin-4-yl)-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1-methyl-4-piperidinyl)-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.9058013
• LogD (pH = 7.4): -2.5744014
• Log P: 0.24904159
• 摩尔折射率: 100.2573 cm^3
• 极化性: 39.127213 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: 0.14
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3