8-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 484980
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)CC(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)C1)C1CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H31N3O4/c1-27-10-2-7-22-14-20(12-18(22)25)5-8-21(9-6-20)19(26)15-11-17(24)23(13-15)16-3-4-16/h15-16H,2-14H2,1H3
• InChIKey: MXNMKHDRDFJKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.418349
• LogD (pH = 7.4): -1.4183483
• Log P: -1.4183483
• 摩尔折射率: 100.5373 cm^3
• 极化性: 39.027626 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.85
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6