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

• ChemBase编号: 770575
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c21-9-11-25-18-8-10-24(13-16(18)6-7-19(25)26)14-17-12-22-23-20(17)15-4-2-1-3-5-15/h12,15-16,18H,1-11,13-14,21H2,(H,22,23)/t16-,18+/m0/s1
• InChIKey: IVBZNWRVDJEVNY-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6208897
• LogD (pH = 7.4): -1.6690317
• Log P: 1.1919805
• 摩尔折射率: 104.394 cm^3
• 极化性: 40.43347 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5