(4aS,8aR)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 739218
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(ncnn1CC)CN1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ncnn1CC
• InChI: InChI=1S/C16H27N5O/c1-3-8-20-14-7-9-19(10-13(14)5-6-16(20)22)11-15-17-12-18-21(15)4-2/h12-14H,3-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ZQBRYTTXCBOTPW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94082016
• LogD (pH = 7.4): 0.3667015
• Log P: 0.49055305
• 摩尔折射率: 98.3888 cm^3
• 极化性: 33.238228 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5