(4aS,8aR)-1-(2-aminoethyl)-6-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 393547
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C20H29N5O/c1-2-24-18-6-4-3-5-16(18)22-19(24)14-23-11-9-17-15(13-23)7-8-20(26)25(17)12-10-21/h3-6,15,17H,2,7-14,21H2,1H3/t15-,17+/m0/s1
• InChIKey: ZUNYBRMCLFLKHY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(1-ethyl-1H-benzimidazol-2-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): -4.5670447
• LogD (pH = 7.4): -1.6553614
• Log P: 0.58283275
• 摩尔折射率: 102.7957 cm^3
• 极化性: 41.320717 Å^3
• 极化表面积: 67.39 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: 1
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5