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

• ChemBase编号: 851449
• 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(C(=O)Cn3cncc3)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC1CCNCC1)Cn1cncc1
• InChI: InChI=1S/C19H29N5O2/c25-18-2-1-16-12-23(19(26)13-22-10-8-21-14-22)9-5-17(16)24(18)11-15-3-6-20-7-4-15/h8,10,14-17,20H,1-7,9,11-13H2/t16-,17+/m0/s1
• InChIKey: JQQHMGKJCOETTB-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.918607
• LogD (pH = 7.4): -3.786513
• Log P: -1.173531
• 摩尔折射率: 98.9465 cm^3
• 极化性: 38.381916 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.01
• LOG S: -3.14
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4