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

• ChemBase编号: 426225
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)c2oc(cc2)COC)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)COC
• InChI: InChI=1S/C18H27N3O4/c1-19-8-10-21-15-7-9-20(11-13(15)3-6-17(21)22)18(23)16-5-4-14(25-16)12-24-2/h4-5,13,15,19H,3,6-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: UYXZSBHTNPTTIS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[5-(methoxymethyl)furan-2-carbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[5-(methoxymethyl)furan-2-carbonyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[5-(methoxymethyl)-2-furoyl]-1-[2-(methylamino)ethyl]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): -3.8925924
• LogD (pH = 7.4): -2.8412545
• Log P: -0.7118754
• 摩尔折射率: 93.8521 cm^3
• 极化性: 35.990654 Å^3
• 极化表面积: 75.02 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: -0.1
• LOG S: -2.97
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6