(4aS,8aR)-6-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 508920
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C21H31N5O3/c1-15-5-7-18(24(15)2)21-23-22-19(29-21)14-25-11-9-17-16(13-25)6-8-20(28)26(17)10-3-4-12-27/h5,7,16-17,27H,3-4,6,8-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: VQSOXUCMMLNISA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2095726
• LogD (pH = 7.4): -0.5529229
• Log P: -0.17037266
• 摩尔折射率: 122.8023 cm^3
• 极化性: 42.801422 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.33
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 7