(4aS,8aR)-1-(3-aminopropyl)-6-[(3-methyl-1,2-benzoxazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 697309
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc3c(noc3cc2)C)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C20H28N4O2/c1-14-17-11-15(3-5-19(17)26-22-14)12-23-10-7-18-16(13-23)4-6-20(25)24(18)9-2-8-21/h3,5,11,16,18H,2,4,6-10,12-13,21H2,1H3/t16-,18+/m0/s1
• InChIKey: QSJJCOLZQMKLBF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[(3-methyl-1,2-benzoxazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[(3-methyl-1,2-benzoxazol-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.731286
• LogD (pH = 7.4): -3.271783
• Log P: 0.21767727
• 摩尔折射率: 102.1395 cm^3
• 极化性: 40.495216 Å^3
• 极化表面积: 75.6 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: 1.36
• LOG S: -2.96
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5