(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 521340
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: N1([C@H]2[C@H](CN(Cc3ncc[nH]3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H25N5O/c1-16-7-9-20-13-4-8-19(11-14-17-5-6-18-14)10-12(13)2-3-15(20)21/h5-6,12-13,16H,2-4,7-11H2,1H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: PQMKTYOLAINVHD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(1H-imidazol-2-ylmethyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.618867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.7051067
• LogD (pH = 7.4): -3.3081424
• Log P: -0.9697991
• 摩尔折射率: 81.9693 cm^3
• 极化性: 32.045517 Å^3
• 极化表面积: 64.26 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: 2
• Log P: -0.37
• LOG S: -2.32
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5