(4aS,8aR)-6-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 559194
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3N=C(CC3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C17H29N5O2/c1-13-5-9-21(19-13)12-17(24)20-8-6-15-14(11-20)3-4-16(23)22(15)10-7-18-2/h14-15,18H,3-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KZPYIHWJFWWIFT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.927946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.981322
• LogD (pH = 7.4): -3.9236283
• Log P: -1.7941678
• 摩尔折射率: 92.2726 cm^3
• 极化性: 35.969387 Å^3
• 极化表面积: 68.25 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: 1
• Log P: -2.02
• LOG S: -1.23
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5