1-[(4aR,8aS)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 598754
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1csc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O2S/c1-18-25-21(17-30-18)15-24(29)27-13-6-10-20-16-26(14-12-22(20)27)23(28)11-5-9-19-7-3-2-4-8-19/h2-4,7-8,17,20,22H,5-6,9-16H2,1H3/t20-,22+/m1/s1
• InChIKey: DVSSORCSPLMGMV-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: (4aR*,8aS*)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-6-(4-phenylbutanoyl)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): 2.845291
• LogD (pH = 7.4): 2.8466313
• Log P: 2.8466485
• 摩尔折射率: 119.1903 cm^3
• 极化性: 46.19841 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.84
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6