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

• ChemBase编号: 581868
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)Cc2c(C)cccc2)[C@@H]2[C@@H](CN(C(=O)CCc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1ccccc1C)CCc1cccnc1
• InChI: InChI=1S/C25H31N3O2/c1-19-6-2-3-8-21(19)16-25(30)28-14-5-9-22-18-27(15-12-23(22)28)24(29)11-10-20-7-4-13-26-17-20/h2-4,6-8,13,17,22-23H,5,9-12,14-16,18H2,1H3/t22-,23+/m1/s1
• InChIKey: CMPYSVNKXQQEJW-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(2-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(2-methylphenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (4aR*,8aS*)-1-[(2-methylphenyl)acetyl]-6-[3-(3-pyridinyl)propanoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4382086
• LogD (pH = 7.4): 2.5287986
• Log P: 2.5301208
• 摩尔折射率: 118.1965 cm^3
• 极化性: 45.68651 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.55
• LOG S: -4.08
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5