(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(pyridin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 331585
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3ncccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccccn1
• InChI: InChI=1S/C20H29N3O3/c1-26-14-4-12-23-18-10-13-22(15-16(18)6-8-20(23)25)19(24)9-7-17-5-2-3-11-21-17/h2-3,5,11,16,18H,4,6-10,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: NSWVGSXACJLZAL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(pyridin-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(pyridin-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(3-pyridin-2-ylpropanoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15569468
• LogD (pH = 7.4): -0.11014984
• Log P: -0.10953464
• 摩尔折射率: 99.2728 cm^3
• 极化性: 38.71467 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.78
• LOG S: -1.19
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7