1,9-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 661988
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: O=C1CCC2(CCN1C)CN(CCN2C)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C20H29N3O2S/c1-21-10-9-20(8-7-18(21)24)14-23(12-11-22(20)2)19(25)17-13-15-5-3-4-6-16(15)26-17/h13H,3-12,14H2,1-2H3
• InChIKey: OIJZFYYTMQVFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-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): 0.2711968
• LogD (pH = 7.4): 1.848311
• Log P: 2.1319702
• 摩尔折射率: 104.9009 cm^3
• 极化性: 39.856323 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1