(4aS,8aR)-1-(3-hydroxypropyl)-6-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 325902
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)C(n2cccc2)(C)C)C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,21-9-3-4-10-21)18(25)20-12-8-16-15(14-20)6-7-17(24)22(16)11-5-13-23/h3-4,9-10,15-16,23H,5-8,11-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: IQQPDLKBGRSOPU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29185155
• LogD (pH = 7.4): 0.29185197
• Log P: 0.29185197
• 摩尔折射率: 96.141 cm^3
• 极化性: 37.25264 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.6
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5