2-cyclopentyl-9-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 485186
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1Oc3c(CC1)cccc3)CC2)C1CCCC1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C24H32N2O3/c27-22-11-12-24(17-26(22)19-6-2-3-7-19)13-15-25(16-14-24)23(28)21-10-9-18-5-1-4-8-20(18)29-21/h1,4-5,8,19,21H,2-3,6-7,9-17H2
• InChIKey: JBSOFSXNTXFYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.620598
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8696253
• LogD (pH = 7.4): 2.869626
• Log P: 2.869626
• 摩尔折射率: 111.4526 cm^3
• 极化性: 43.65373 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2