7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 637818
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)N(CC2(O1)CN(C1CCN(c3cc4c(cc3)CCC4)CC1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H31N3O2/c1-23-15-22(27-21(23)26)10-3-11-25(16-22)19-8-12-24(13-9-19)20-7-6-17-4-2-5-18(17)14-20/h6-7,14,19H,2-5,8-13,15-16H2,1H3
• InChIKey: OVYKNDQKRPBRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11850679
• LogD (pH = 7.4): 1.383216
• Log P: 3.1984196
• 摩尔折射率: 107.8646 cm^3
• 极化性: 41.28816 Å^3
• 极化表面积: 36.02 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: 3.55
• LOG S: -3.92
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2