3-methyl-8-[1-(piperidin-4-yl)pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 536903
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1N(C3CCNCC3)CCC1)CC2)C
• Canonical SMILES: O=C(C1CCCN1C1CCNCC1)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H30N4O3/c1-20-13-18(25-17(20)24)6-11-21(12-7-18)16(23)15-3-2-10-22(15)14-4-8-19-9-5-14/h14-15,19H,2-13H2,1H3
• InChIKey: AYBCONSEHIBYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[1-(piperidin-4-yl)pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[1-(piperidin-4-yl)pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(1-piperidin-4-ylprolyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.819845
• LogD (pH = 7.4): -3.7643404
• Log P: -0.8046904
• 摩尔折射率: 94.3975 cm^3
• 极化性: 37.158066 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.31
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2