9-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 394509
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C21H28N2O3/c1-22-14-21(7-6-19(22)24)8-10-23(11-9-21)20(25)17-12-15-4-3-5-16(15)13-18(17)26-2/h12-13H,3-11,14H2,1-2H3
• InChIKey: WKEBHGVGLUNURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0057957
• LogD (pH = 7.4): 2.005796
• Log P: 2.005796
• 摩尔折射率: 101.4363 cm^3
• 极化性: 38.492886 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2