3-methyl-4-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]oxolan-2-one

• ChemBase编号: 749102
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: C1(C(=O)N2CC(CN3CCCC3)CCC2)C(C(=O)OC1)C
• Canonical SMILES: O=C1OCC(C1C)C(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C16H26N2O3/c1-12-14(11-21-16(12)20)15(19)18-8-4-5-13(10-18)9-17-6-2-3-7-17/h12-14H,2-11H2,1H3
• InChIKey: RADYVFJDGDWEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]oxolan-2-one
• IUPAC传统名: 3-methyl-4-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]oxolan-2-one
• 别名: 3-methyl-4-{[3-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}dihydro-2(3H)-furanone

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.25
• LOG S: -0.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.7836242
• LogD (pH = 7.4): -1.6750951
• Log P: 0.64636016
• 摩尔折射率: 80.2954 cm^3
• 极化性: 31.52933 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.775642
• 质子受体: 3
• 质子供体: 0