(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 768074
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C21H30N4O2/c1-22-9-11-25-19-8-10-24(14-16(19)6-7-20(25)26)21(27)17-12-15-4-2-3-5-18(15)23-13-17/h12-13,16,19,22H,2-11,14H2,1H3/t16-,19+/m0/s1
• InChIKey: MDROXRNEEFPNJB-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(5,6,7,8-tetrahydroquinolin-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): -2.6829047
• LogD (pH = 7.4): -1.589349
• Log P: 0.54059786
• 摩尔折射率: 104.9181 cm^3
• 极化性: 40.28656 Å^3
• 极化表面积: 65.54 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: 0.71
• LOG S: -2.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4