1,9-dimethyl-4-[3-(thiophen-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 643773
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CCc2cscc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1ccsc1
• InChI: InChI=1S/C18H27N3O2S/c1-19-9-8-18(7-5-16(19)22)14-21(11-10-20(18)2)17(23)4-3-15-6-12-24-13-15/h6,12-13H,3-5,7-11,14H2,1-2H3
• InChIKey: ZSZHADDQBYZIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(thiophen-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[3-(thiophen-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[3-(3-thienyl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4649655
• LogD (pH = 7.4): 0.27208093
• Log P: 0.8395712
• 摩尔折射率: 96.3489 cm^3
• 极化性: 37.259354 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3