8-{6-azaspiro[2.5]octane-1-carbonyl}-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 536008
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C1(C2(C1)CCNCC2)C(=O)N1CCC2(OC(=O)N(C2)CCc2ccccc2)CC1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C(=O)C1CC21CCNCC2
• InChI: InChI=1S/C23H31N3O3/c27-20(19-16-22(19)7-11-24-12-8-22)25-14-9-23(10-15-25)17-26(21(28)29-23)13-6-18-4-2-1-3-5-18/h1-5,19,24H,6-17H2
• InChIKey: MWRZSBGHRJJIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-azaspiro[2.5]octane-1-carbonyl}-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{6-azaspiro[2.5]octane-1-carbonyl}-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(6-azaspiro[2.5]oct-1-ylcarbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9377489
• LogD (pH = 7.4): -1.2518322
• Log P: 1.2823517
• 摩尔折射率: 110.5465 cm^3
• 极化性: 43.3591 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.49
• LOG S: -4.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4