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

• ChemBase编号: 443228
• 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)CCOCC)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: CCOCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-14-10-19(24)22-12-9-18-16(15-22)6-7-20(25)23(18)13-8-17-5-3-4-11-21-17/h3-5,11,16,18H,2,6-10,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: VZKMZYUBEXPYKS-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-ethoxypropanoyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-ethoxypropanoyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-ethoxypropanoyl)-1-(2-pyridin-2-ylethyl)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): 0.14334086
• LogD (pH = 7.4): 0.18672913
• Log P: 0.18731357
• 摩尔折射率: 99.156 cm^3
• 极化性: 38.714584 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: 1.07
• LOG S: -1.44
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7