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

• ChemBase编号: 700682
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCn3cncc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1cncc1
• InChI: InChI=1S/C18H29N5O2/c1-19-7-12-23-16-6-10-22(13-15(16)4-5-18(23)25)17(24)3-2-9-21-11-8-20-14-21/h8,11,14-16,19H,2-7,9-10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: FNGGHMLYNMKPSW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(1H-imidazol-1-yl)butanoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-(imidazol-1-yl)butanoyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[4-(1H-imidazol-1-yl)butanoyl]-1-[2-(methylamino)ethyl]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): -4.830201
• LogD (pH = 7.4): -3.3146968
• Log P: -1.1166195
• 摩尔折射率: 96.1509 cm^3
• 极化性: 37.267376 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.69
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7