(4aR,8aS)-1-[2-(dimethylamino)ethyl]-6-(3-phenylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 443284
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCCc2ccccc2)CCC1=O)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C21H33N3O/c1-22(2)15-16-24-20-12-14-23(17-19(20)10-11-21(24)25)13-6-9-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3/t19-,20+/m1/s1
• InChIKey: GRQWAYQQQODLPH-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.0645385
• LogD (pH = 7.4): -1.0802921
• Log P: 2.1917822
• 摩尔折射率: 104.3382 cm^3
• 极化性: 40.700195 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -0.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6