1-[(4aR,8aS)-6-(3-phenylpropyl)-decahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one

• ChemBase编号: 325106
• 分子式: C24H36N4OS
• 平均质量: 428.63384
• 单一同位素质量: 428.26098279
• SMILES: N1(C(=O)C[C@H]2NC(=S)N[C@@H](C2)C)[C@@H]2[C@@H](CN(CC2)CCCc2ccccc2)CCC1
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H36N4OS/c1-18-15-21(26-24(30)25-18)16-23(29)28-13-6-10-20-17-27(14-11-22(20)28)12-5-9-19-7-3-2-4-8-19/h2-4,7-8,18,20-22H,5-6,9-17H2,1H3,(H2,25,26,30)/t18-,20-,21+,22+/m1/s1
• InChIKey: RVZQUQBVFJDXBU-YJMBLLCNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(3-phenylpropyl)-decahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(3-phenylpropyl)-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
• 别名: (4R*,6S*)-4-methyl-6-{2-oxo-2-[(4aR*,8aS*)-6-(3-phenylpropyl)octahydro-1,6-naphthyridin-1(2H)-yl]ethyl}tetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.201381
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.7736982
• LogD (pH = 7.4): 0.45476383
• Log P: 2.6284387
• 摩尔折射率: 127.0174 cm^3
• 极化性: 49.672714 Å^3
• 极化表面积: 47.61 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: 2
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.81
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6