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

• ChemBase编号: 757239
• 分子式: C16H22ClN3O2S
• 平均质量: 355.88278
• 单一同位素质量: 355.11212564
• SMILES: N1(C(=O)c2sc(cc2)Cl)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(s1)Cl
• InChI: InChI=1S/C16H22ClN3O2S/c1-18-7-9-20-12-6-8-19(10-11(12)2-5-15(20)21)16(22)13-3-4-14(17)23-13/h3-4,11-12,18H,2,5-10H2,1H3/t11-,12+/m0/s1
• InChIKey: NCAUOMJWBIVENW-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0656948
• LogD (pH = 7.4): -1.014357
• Log P: 1.1150222
• 摩尔折射率: 90.8712 cm^3
• 极化性: 35.367954 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4