(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 459926
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H27N5O3/c1-21-9-12-25-17-7-11-23(13-15(17)3-6-19(25)26)20(27)18-5-4-16(28-18)14-24-10-2-8-22-24/h2,4-5,8,10,15,17,21H,3,6-7,9,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: FAEUEXYRHJTJPA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.616154
• LogD (pH = 7.4): -2.5646994
• Log P: -0.43531892
• 摩尔折射率: 115.801 cm^3
• 极化性: 39.776783 Å^3
• 极化表面积: 83.61 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.09
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 6