8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 408816
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(cc3c(c1)CCC3)OC)CCC2)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H28N2O3/c1-21-14-20(25-19(21)23)7-4-9-22(10-8-20)13-17-11-15-5-3-6-16(15)12-18(17)24-2/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: BALJCTWHXUXRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1295353
• LogD (pH = 7.4): 1.5708634
• Log P: 2.907255
• 摩尔折射率: 97.8562 cm^3
• 极化性: 37.868095 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.38
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3