(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 581906
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c2n(nc1)cccc2
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H25N5O2/c1-20-8-11-23-16-7-10-22(13-14(16)5-6-18(23)25)19(26)15-12-21-24-9-3-2-4-17(15)24/h2-4,9,12,14,16,20H,5-8,10-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: QMDYTLRZMWULQD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)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): -3.2186904
• LogD (pH = 7.4): -2.167342
• Log P: -0.037962694
• 摩尔折射率: 109.9365 cm^3
• 极化性: 38.32921 Å^3
• 极化表面积: 69.95 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: 1
• Log P: -0.35
• LOG S: -2.8
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4