4-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 454758
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H27N3O3/c1-22-10-11-23(14-20(22)7-6-18(24)21-9-8-20)19(25)16-4-5-17-15(13-16)3-2-12-26-17/h4-5,13H,2-3,6-12,14H2,1H3,(H,21,24)
• InChIKey: UEMDIRCBRQQRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.245983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6035904
• LogD (pH = 7.4): 0.14101146
• Log P: 0.737505
• 摩尔折射率: 100.0678 cm^3
• 极化性: 38.258892 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1