(4aS,8aR)-6-(5-methoxypyrimidin-2-yl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 388546
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)OC)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: COc1cnc(nc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC1CCNCC1
• InChI: InChI=1S/C19H29N5O2/c1-26-16-10-21-19(22-11-16)23-9-6-17-15(13-23)2-3-18(25)24(17)12-14-4-7-20-8-5-14/h10-11,14-15,17,20H,2-9,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: IMDLTGRLWWAKLF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-methoxypyrimidin-2-yl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-methoxypyrimidin-2-yl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-methoxypyrimidin-2-yl)-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9131887
• LogD (pH = 7.4): -2.2450926
• Log P: 0.30851832
• 摩尔折射率: 100.8969 cm^3
• 极化性: 38.54436 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.09
• LOG S: -3.61
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4