(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 830211
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1([C@H]2[C@H](CN(Cc3n[nH]c(c3)CC(C)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C19H33N5O/c1-14(2)10-16-11-17(22-21-16)13-23-8-6-18-15(12-23)4-5-19(25)24(18)9-7-20-3/h11,14-15,18,20H,4-10,12-13H2,1-3H3,(H,21,22)/t15-,18+/m0/s1
• InChIKey: YVJQOENFPQSABW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.354657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2634444
• LogD (pH = 7.4): -1.5721886
• Log P: 0.9148318
• 摩尔折射率: 101.676 cm^3
• 极化性: 39.3227 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7