(4aS,8aR)-N-cyclopentyl-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 670894
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)NC3CCCC3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H29N3O3/c21-11-3-9-20-15-8-10-19(12-13(15)6-7-16(20)22)17(23)18-14-4-1-2-5-14/h13-15,21H,1-12H2,(H,18,23)/t13-,15+/m0/s1
• InChIKey: ITVRILWSGHXVTL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-N-cyclopentyl-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-N-cyclopentyl-1-(3-hydroxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-N-cyclopentyl-1-(3-hydroxypropyl)-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.187622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44298264
• LogD (pH = 7.4): -0.4429808
• Log P: -0.44298077
• 摩尔折射率: 87.766 cm^3
• 极化性: 34.06304 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.4
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4