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

• ChemBase编号: 725740
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1)C(=O)CCc1sccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)CCc1cccs1)CCOc1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c27-23(13-16-29-20-7-2-1-3-8-20)25-15-12-22-19(18-25)6-4-14-26(22)24(28)11-10-21-9-5-17-30-21/h1-3,5,7-9,17,19,22H,4,6,10-16,18H2/t19-,22+/m1/s1
• InChIKey: DNNFDLVFQAAKQD-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[3-(thiophen-2-yl)propanoyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[3-(thiophen-2-yl)propanoyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-6-(3-phenoxypropanoyl)-1-[3-(2-thienyl)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): 3.0668292
• LogD (pH = 7.4): 3.0668297
• Log P: 3.0668297
• 摩尔折射率: 118.2957 cm^3
• 极化性: 45.99652 Å^3
• 极化表面积: 49.85 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: 2.96
• LOG S: -4.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7