3-cyclopentyl-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]propan-1-one

• ChemBase编号: 344867
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: C12(N(CCN(C1)CC1COCC1)C)CCN(C(=O)CCC1CCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)CC1CCOC1)CCC1CCCC1
• InChI: InChI=1S/C22H39N3O2/c1-23-13-14-24(16-20-8-15-27-17-20)18-22(23)9-11-25(12-10-22)21(26)7-6-19-4-2-3-5-19/h19-20H,2-18H2,1H3
• InChIKey: YLSXIWQJVAZXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]propan-1-one
• 别名: 9-(3-cyclopentylpropanoyl)-1-methyl-4-(tetrahydrofuran-3-ylmethyl)-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): -1.8786664
• LogD (pH = 7.4): -0.6786184
• Log P: 1.5356368
• 摩尔折射率: 110.0211 cm^3
• 极化性: 43.287174 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5