(4aS,8aR)-6-[(2-methylpyrimidin-5-yl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 734191
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)C)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C20H31N5O/c1-15-22-10-17(11-23-15)12-24-9-6-19-18(14-24)2-3-20(26)25(19)13-16-4-7-21-8-5-16/h10-11,16,18-19,21H,2-9,12-14H2,1H3/t18-,19+/m0/s1
• InChIKey: JPABXNZGWSJRSN-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6453977
• LogD (pH = 7.4): -3.112383
• Log P: 0.1282546
• 摩尔折射率: 103.2262 cm^3
• 极化性: 39.998928 Å^3
• 极化表面积: 61.36 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: 0.06
• LOG S: -3.17
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4