N-(2H-1,3-benzodioxol-5-yl)-6-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 426429
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: C12(C(C1)C(=O)Nc1cc3c(OCO3)cc1)CCN(C(=O)C1N(Cc3c(C1)cccc3)C)CC2
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29N3O4/c1-28-15-18-5-3-2-4-17(18)12-21(28)25(31)29-10-8-26(9-11-29)14-20(26)24(30)27-19-6-7-22-23(13-19)33-16-32-22/h2-7,13,20-21H,8-12,14-16H2,1H3,(H,27,30)
• InChIKey: MGTUTWHRNCGJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-6-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-6-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-6-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.031413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7788214
• LogD (pH = 7.4): 2.3021576
• Log P: 2.5388665
• 摩尔折射率: 125.0034 cm^3
• 极化性: 48.072063 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3