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

• ChemBase编号: 371382
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1CN1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1)c1ccccc1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c20-9-11-24-16-8-10-23(12-15(16)6-7-18(24)25)13-17-21-19(22-26-17)14-4-2-1-3-5-14/h1-5,15-16H,6-13,20H2/t15-,16+/m0/s1
• InChIKey: VZHNPGGBFRCWMT-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0548882
• LogD (pH = 7.4): -1.0758348
• Log P: 1.0354127
• 摩尔折射率: 110.2671 cm^3
• 极化性: 38.775078 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5