(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1H-pyrrol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 570733
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3cccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1cccc1
• InChI: InChI=1S/C18H28N4O2/c1-19-8-13-22-16-6-12-21(14-15(16)4-5-18(22)24)17(23)7-11-20-9-2-3-10-20/h2-3,9-10,15-16,19H,4-8,11-14H2,1H3/t15-,16+/m0/s1
• InChIKey: HXXKMBHHJONYJD-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3876436
• LogD (pH = 7.4): -2.3363056
• Log P: -0.20692655
• 摩尔折射率: 93.1999 cm^3
• 极化性: 36.308075 Å^3
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.16
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6