9-(2-methoxyethyl)-1-methyl-4-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 492037
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: C12(N(CCN(C1)Cc1cscc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccsc1
• InChI: InChI=1S/C18H29N3O2S/c1-19-8-9-20(13-16-4-12-24-14-16)15-18(19)5-3-17(22)21(7-6-18)10-11-23-2/h4,12,14H,3,5-11,13,15H2,1-2H3
• InChIKey: SGHIKDBOXLYKDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(3-thienylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0922153
• LogD (pH = 7.4): -0.42262313
• Log P: 1.011266
• 摩尔折射率: 98.4109 cm^3
• 极化性: 38.258114 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.59
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5