(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 407047
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(cs3)C(C)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C18H30N4OS/c1-13(2)15-12-24-17(20-15)11-21-8-6-16-14(10-21)4-5-18(23)22(16)9-7-19-3/h12-14,16,19H,4-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: AIHFRTNAQZQOMY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-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): -4.038867
• LogD (pH = 7.4): -1.3303746
• Log P: 1.182356
• 摩尔折射率: 98.0158 cm^3
• 极化性: 38.44823 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.84
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6