(4aS,8aR)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 620736
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c(cc2)OCC)Cl)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(c(c1)Cl)OCC
• InChI: InChI=1S/C20H30ClN3O2/c1-3-26-19-6-4-15(12-17(19)21)13-23-10-8-18-16(14-23)5-7-20(25)24(18)11-9-22-2/h4,6,12,16,18,22H,3,5,7-11,13-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: HCBLCMPCLUJTRG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-chloro-4-ethoxybenzyl)-1-[2-(methylamino)ethyl]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): -3.7028725
• LogD (pH = 7.4): -0.8964075
• Log P: 1.8786858
• 摩尔折射率: 105.7041 cm^3
• 极化性: 41.471767 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.5
• LOG S: -4.11
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7