(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 388731
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: N1([C@H]2[C@H](CN(Cc3sc(cc3)CC(C)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C20H33N3OS/c1-15(2)12-17-5-6-18(25-17)14-22-10-8-19-16(13-22)4-7-20(24)23(19)11-9-21-3/h5-6,15-16,19,21H,4,7-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: DWBHXNWLMIFGNF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-isobutyl-2-thienyl)methyl]-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): -3.6182463
• LogD (pH = 7.4): -1.0228181
• Log P: 2.810403
• 摩尔折射率: 105.3073 cm^3
• 极化性: 41.164944 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7