7-(cyclopropylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 818527
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1csc2c1CCCC2)CC1CC1
• InChI: InChI=1S/C21H28N2O2S/c24-19(17-13-26-18-5-2-1-4-16(17)18)23-11-9-21(14-23)8-3-10-22(20(21)25)12-15-6-7-15/h13,15H,1-12,14H2
• InChIKey: NYJZJMRPBSJSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.66

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3688588
• LogD (pH = 7.4): 3.36886
• Log P: 3.3688602
• 摩尔折射率: 104.0108 cm^3
• 极化性: 39.436726 Å^3
• 极化表面积: 40.62 Å^2