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

• ChemBase编号: 853789
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1([C@H]2[C@H](CN(CC2)CCCSC)CCC1=O)CCc1ncccc1
• Canonical SMILES: CSCCCN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C19H29N3OS/c1-24-14-4-11-21-12-9-18-16(15-21)6-7-19(23)22(18)13-8-17-5-2-3-10-20-17/h2-3,5,10,16,18H,4,6-9,11-15H2,1H3/t16-,18+/m0/s1
• InChIKey: GOFALZVOGGXBEH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(methylsulfanyl)propyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(methylsulfanyl)propyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(methylthio)propyl]-1-(2-pyridin-2-ylethyl)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): -1.8834368
• LogD (pH = 7.4): -0.5651481
• Log P: 1.5489564
• 摩尔折射率: 100.8207 cm^3
• 极化性: 39.55014 Å^3
• 极化表面积: 36.44 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: 2.24
• LOG S: -2.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7