1-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one

• ChemBase编号: 780444
• 分子式: C25H41N5O2S
• 平均质量: 475.69034
• 单一同位素质量: 475.29809658
• SMILES: C1(C2(C1)CCN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CC2)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H41N5O2S/c1-18-15-19(27-24(33)26-18)16-22(31)29-9-7-25(8-10-29)17-21(25)23(32)30-13-11-28(12-14-30)20-5-3-2-4-6-20/h18-21H,2-17H2,1H3,(H2,26,27,33)/t18-,19+,21?/m1/s1
• InChIKey: QOJOJNUNBHVHLU-QSJYAPKHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
• 别名: (4S*,6R*)-4-(2-{1-[(4-cyclohexyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}-2-oxoethyl)-6-methyltetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.201371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4048252
• LogD (pH = 7.4): 0.36819765
• Log P: 1.1768209
• 摩尔折射率: 134.5952 cm^3
• 极化性: 52.783306 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -4.93
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 4