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

• ChemBase编号: 558591
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H35N5O/c1-22-10-12-26-19-9-11-25(14-17(19)7-8-20(26)27)15-18-13-23-24-21(18)16-5-3-2-4-6-16/h13,16-17,19,22H,2-12,14-15H2,1H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: NNBSNTQYPIHJMQ-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.428829
• LogD (pH = 7.4): -1.6255667
• Log P: 1.6245608
• 摩尔折射率: 109.1686 cm^3
• 极化性: 42.275196 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6