1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 376680
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: N1(C(=O)CCN2CCCC2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCN1CCCC1
• InChI: InChI=1S/C17H32N4O/c1-18-11-6-17(7-12-18)15-21(14-13-19(17)2)16(22)5-10-20-8-3-4-9-20/h3-15H2,1-2H3
• InChIKey: BVVACUWTAYHASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 1,9-dimethyl-4-(3-pyrrolidin-1-ylpropanoyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -7.574016
• LogD (pH = 7.4): -3.9121768
• Log P: -0.25093308
• 摩尔折射率: 91.3195 cm^3
• 极化性: 35.643394 Å^3
• 极化表面积: 30.03 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: 1.42
• LOG S: -2.66
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3