1-[(4aS,8aR)-6-acetyl-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 407926
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(C(=O)N1[C@H]2[C@](CN(C(=O)C)CC2)(CO)CCC1)c1n(ccc1)C
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C(=O)C)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H25N3O4/c1-13(23)20-10-6-15-18(11-20,12-22)7-4-9-21(15)17(25)16(24)14-5-3-8-19(14)2/h3,5,8,15,22H,4,6-7,9-12H2,1-2H3/t15-,18-/m1/s1
• InChIKey: HIANCLORDHJYGQ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-6-acetyl-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(4aS,8aR)-6-acetyl-4a-(hydroxymethyl)-hexahydro-2H-1,6-naphthyridin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(4aS*,8aR*)-6-acetyl-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-1(2H)-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 15.021972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7299017
• LogD (pH = 7.4): -0.7299015
• Log P: -0.7299015
• 摩尔折射率: 92.53 cm^3
• 极化性: 35.429737 Å^3
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.8
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3