2-methyl-1-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 836703
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C19H29N3O2/c1-15-6-2-3-11-22(15)16-12-21(13-16)19(23)18-8-7-17(24-18)14-20-9-4-5-10-20/h7-8,15-16H,2-6,9-14H2,1H3
• InChIKey: VRIPVSWHOLZMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 2-methyl-1-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azetidin-3-yl}piperidine
• 别名: 2-methyl-1-{1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5766876
• LogD (pH = 7.4): 0.80407876
• Log P: 1.772508
• 摩尔折射率: 95.563 cm^3
• 极化性: 36.677742 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.09
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4