(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(2-methylpropyl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 446965
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccc(cc3)CC(C)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C22H33N3O2/c1-16(2)14-17-4-6-18(7-5-17)22(27)24-12-10-20-19(15-24)8-9-21(26)25(20)13-11-23-3/h4-7,16,19-20,23H,8-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: VWBBLUHEUOHPJZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(2-methylpropyl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(2-methylpropyl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-isobutylbenzoyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0590394
• LogD (pH = 7.4): -0.0077011194
• Log P: 2.1216779
• 摩尔折射率: 108.8084 cm^3
• 极化性: 41.981983 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6