(4aS,8aR)-6-(5-methoxy-1H-indazole-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 532411
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1C[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)c1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C20H27N5O3/c1-21-8-10-25-17-7-9-24(12-13(17)3-6-18(25)26)20(27)19-15-11-14(28-2)4-5-16(15)22-23-19/h4-5,11,13,17,21H,3,6-10,12H2,1-2H3,(H,22,23)/t13-,17+/m0/s1
• InChIKey: PGFDOYOVUFKNOZ-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.460502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1972363
• LogD (pH = 7.4): -2.145442
• Log P: -0.29105487
• 摩尔折射率: 106.1229 cm^3
• 极化性: 41.54136 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -0.49
• LOG S: -2.9
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5