1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one

• ChemBase编号: 740072
• 分子式: C18H33N5OS
• 平均质量: 367.55252
• 单一同位素质量: 367.2405817
• SMILES: C1(=S)N[C@H](CC(=O)N2CC3(N(CCC2)C)CCN(CC3)C)C[C@H](N1)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C18H33N5OS/c1-14-11-15(20-17(25)19-14)12-16(24)23-8-4-7-22(3)18(13-23)5-9-21(2)10-6-18/h14-15H,4-13H2,1-3H3,(H2,19,20,25)/t14-,15+/m1/s1
• InChIKey: GBOCURPGQZGGKQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
• 别名: (4S*,6R*)-4-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]-6-methyltetrahydropyrimidine-2(1H)-thione

理论计算性质

JChem

• Acid pKa: 14.201376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.111959
• LogD (pH = 7.4): -2.4649107
• Log P: -0.44877553
• 摩尔折射率: 106.5681 cm^3
• 极化性: 41.666203 Å^3
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.41
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 2