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

• ChemBase编号: 709898
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nc[nH]3)C)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H31N5O/c1-14-17(22-13-21-14)12-23-9-6-18-16(11-23)2-3-19(25)24(18)10-15-4-7-20-8-5-15/h13,15-16,18,20H,2-12H2,1H3,(H,21,22)/t16-,18+/m0/s1
• InChIKey: LJBCLBJSHIBESD-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.493727
• LogD (pH = 7.4): -3.9446988
• Log P: -0.5228319
• 摩尔折射率: 99.3613 cm^3
• 极化性: 38.60423 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.07
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4