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

• ChemBase编号: 754944
• 分子式: C16H22ClN3O2S
• 平均质量: 355.88278
• 单一同位素质量: 355.11212564
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(ccs1)Cl
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C16H22ClN3O2S/c1-18-6-8-20-13-4-7-19(10-11(13)2-3-14(20)21)16(22)15-12(17)5-9-23-15/h5,9,11,13,18H,2-4,6-8,10H2,1H3/t11-,13+/m0/s1
• InChIKey: VEIRTWUPTRUPGZ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-chlorothiophene-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-chlorothiophene-2-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-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): -2.231691
• LogD (pH = 7.4): -1.1803529
• Log P: 0.94902617
• 摩尔折射率: 91.7113 cm^3
• 极化性: 35.336926 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: 1.67
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4