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

• ChemBase编号: 828997
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3CCOCC3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)CN1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c25-18-2-1-15-12-23(19(26)13-22-7-9-27-10-8-22)5-4-17(15)24(18)6-3-16-11-20-14-21-16/h11,14-15,17H,1-10,12-13H2,(H,20,21)/t15-,17+/m0/s1
• InChIKey: NRYLXOBKDGIOSL-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6372173
• LogD (pH = 7.4): -1.5200155
• Log P: -1.4601852
• 摩尔折射率: 100.8698 cm^3
• 极化性: 39.099087 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.88
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5