1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 369336
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: N1(C(=O)CCN2CCCC2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CCN1CCCC1
• InChI: InChI=1S/C16H29N3O/c1-17-11-5-16(14-17)6-12-19(13-7-16)15(20)4-10-18-8-2-3-9-18/h2-14H2,1H3
• InChIKey: SRGBOTIWQHSJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -6.398695
• LogD (pH = 7.4): -3.7474499
• Log P: 0.34324732
• 摩尔折射率: 82.8643 cm^3
• 极化性: 32.27435 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.01
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3