(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 640017
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C20H28N4O3/c1-21-8-10-24-17-7-9-23(12-14(17)5-6-18(24)25)20(27)15-11-13-3-2-4-16(13)22-19(15)26/h11,14,17,21H,2-10,12H2,1H3,(H,22,26)/t14-,17+/m0/s1
• InChIKey: MBOAIXDNIWNHFK-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.98022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2709265
• LogD (pH = 7.4): -3.2185748
• Log P: -1.2631997
• 摩尔折射率: 103.6449 cm^3
• 极化性: 39.343773 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.66
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4