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

• ChemBase编号: 677400
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3CC(=O)NCC3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CCNC(=O)C1
• InChI: InChI=1S/C17H29N5O3/c1-18-5-9-22-14-4-7-21(10-13(14)2-3-16(22)24)17(25)12-20-8-6-19-15(23)11-20/h13-14,18H,2-12H2,1H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: QBOFWYRTWGEJLX-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.171708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.094887
• LogD (pH = 7.4): -4.938284
• Log P: -2.807384
• 摩尔折射率: 93.6096 cm^3
• 极化性: 36.580124 Å^3
• 极化表面积: 84.99 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: 5
• 质子供体: 2
• Log P: -1.92
• LOG S: -1.43
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 5