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

• ChemBase编号: 630575
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)nc(C2CCCC2)ccn1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-21-11-13-25-18-9-12-24(14-16(18)6-7-19(25)26)20-22-10-8-17(23-20)15-4-2-3-5-15/h8,10,15-16,18,21H,2-7,9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: ZUNXVLHENPRILD-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.613846 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3921293
• LogD (pH = 7.4): -0.3317645
• Log P: 1.7977309
• 摩尔折射率: 103.3764 cm^3

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.18