(4S,6R)-4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-6-methyl-1,3-diazinane-2-thione

• ChemBase编号: 392851
• 分子式: C17H31N5OS
• 平均质量: 353.52594
• 单一同位素质量: 353.22493164
• SMILES: N1(C(=O)[C@H]2NC(=S)N[C@@H](C2)C)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C17H31N5OS/c1-13-11-14(19-16(24)18-13)15(23)22-8-4-7-21(3)17(12-22)5-9-20(2)10-6-17/h13-14H,4-12H2,1-3H3,(H2,18,19,24)/t13-,14+/m1/s1
• InChIKey: YTCRHPMSRLDBNL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-6-methyl-1,3-diazinane-2-thione
• IUPAC传统名: (4S,6R)-4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-6-methyl-1,3-diazinane-2-thione
• 别名: (4S*,6R*)-4-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-6-methyltetrahydropyrimidine-2(1H)-thione

理论计算性质

JChem

• Acid pKa: 14.023106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.1245456
• LogD (pH = 7.4): -2.4650996
• Log P: -0.5335991
• 摩尔折射率: 101.9438 cm^3
• 极化性: 39.82416 Å^3
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.14
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 1