(4aS,8aR)-6-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 751880
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H29N5O2S/c1-13-10-16(19)23(20-13)12-18(25)21-8-6-15-14(11-21)4-5-17(24)22(15)7-3-9-26-2/h10,14-15H,3-9,11-12,19H2,1-2H3/t14-,15+/m0/s1
• InChIKey: GUSRXDIFNJXCPF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-1-[3-(methylthio)propyl]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): -0.5781121
• LogD (pH = 7.4): -0.5555597
• Log P: -0.5552644
• 摩尔折射率: 115.4065 cm^3
• 极化性: 39.86474 Å^3
• 极化表面积: 84.46 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.72
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6