3-ethyl-8-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 753169
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(CN3CCCC3)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-23-16-21(27-20(23)26)9-13-24(14-10-21)19(25)18-7-5-17(6-8-18)15-22-11-3-4-12-22/h5-8H,2-4,9-16H2,1H3
• InChIKey: SADMSYSKKLPKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[4-(pyrrolidin-1-ylmethyl)benzoyl]-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: 0
• LogD (pH = 5.5): -1.6392848
• LogD (pH = 7.4): -0.08573591
• Log P: 1.6004758
• 摩尔折射率: 105.0286 cm^3
• 极化性: 40.185383 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4