9-(3-methoxy-2-methylbenzoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 434916
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(c1c(c(OC)ccc1)C)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2cccc(c2C)OC)CCC1=O
• InChI: InChI=1S/C21H28N2O3/c1-4-12-23-15-21(9-8-19(23)24)10-13-22(14-11-21)20(25)17-6-5-7-18(26-3)16(17)2/h4-7H,1,8-15H2,2-3H3
• InChIKey: QTVUGVLGGNEMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methoxy-2-methylbenzoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methoxy-2-methylbenzoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-(3-methoxy-2-methylbenzoyl)-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): 2.2427812
• LogD (pH = 7.4): 2.2427816
• Log P: 2.2427816
• 摩尔折射率: 102.759 cm^3
• 极化性: 39.053093 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4