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

• ChemBase编号: 821609
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(N3CCCC3)cc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C22H32N4O3/c1-23(2)15-16-26-17-22(29-21(26)28)9-13-25(14-10-22)20(27)18-5-7-19(8-6-18)24-11-3-4-12-24/h5-8H,3-4,9-17H2,1-2H3
• InChIKey: ZTMPPIQWTNTDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[4-(pyrrolidin-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[4-(pyrrolidin-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(4-pyrrolidin-1-ylbenzoyl)-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: 0
• LogD (pH = 5.5): -1.4284992
• LogD (pH = 7.4): 0.33286077
• Log P: 1.4289595
• 摩尔折射率: 114.185 cm^3
• 极化性: 43.174362 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.26
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5