1-methyl-9-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 661921
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CC2
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)N2CCC3(CC2)N(C)CCNC3=O)NC(=S)N1
• InChI: InChI=1S/C16H27N5O2S/c1-11-9-12(19-15(24)18-11)10-13(22)21-6-3-16(4-7-21)14(23)17-5-8-20(16)2/h11-12H,3-10H2,1-2H3,(H,17,23)(H2,18,19,24)/t11-,12+/m1/s1
• InChIKey: PQANRJDQJUZPSV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-{[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.874054
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.6024597
• LogD (pH = 7.4): -1.4165573
• Log P: -1.3282846
• 摩尔折射率: 96.6373 cm^3
• 极化性: 37.680473 Å^3

Provided by Chembridge

• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 3
• Log P: -1.52
• LOG S: -1.79