(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 490561
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cc(ccc3)C)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-4-2-5-16(12-15)13-20(25)22-11-8-18-17(14-22)6-7-19(24)23(18)10-3-9-21/h2,4-5,12,17-18H,3,6-11,13-14,21H2,1H3/t17-,18+/m0/s1
• InChIKey: BKGICGYJUYNTDP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-methylphenyl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(3-methylphenyl)acetyl]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): -2.4554534
• LogD (pH = 7.4): -1.7311435
• Log P: 0.55306625
• 摩尔折射率: 99.2 cm^3
• 极化性: 38.51615 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5