9-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 706414
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C1CN(Cc3occc3)CCC1)CC2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C20H30N4O3/c1-22-12-8-21-19(26)20(22)6-10-24(11-7-20)18(25)16-4-2-9-23(14-16)15-17-5-3-13-27-17/h3,5,13,16H,2,4,6-12,14-15H2,1H3,(H,21,26)
• InChIKey: PLIKYHIUEBRUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.111512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.375769
• LogD (pH = 7.4): -1.4501463
• Log P: -0.17753805
• 摩尔折射率: 103.1605 cm^3
• 极化性: 39.957645 Å^3
• 极化表面积: 69.03 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.33
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 3