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

• ChemBase编号: 512625
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCNC
• InChI: InChI=1S/C19H31N5O2/c1-4-9-24-14(2)16(12-21-24)19(26)22-10-7-17-15(13-22)5-6-18(25)23(17)11-8-20-3/h12,15,17,20H,4-11,13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: AXBWKAZDODAMMQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-methyl-1-propylpyrazole-4-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]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): -3.2419093
• LogD (pH = 7.4): -2.1905277
• Log P: -0.06114814
• 摩尔折射率: 113.3423 cm^3
• 极化性: 38.73569 Å^3
• 极化表面积: 70.47 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: 0.08
• LOG S: -3.21
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6