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

• ChemBase编号: 437541
• 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(CC3CNCCC3)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C21H29N3O3/c1-23-15-21(27-20(23)26)8-11-24(12-9-21)19(25)18-6-4-16(5-7-18)13-17-3-2-10-22-14-17/h4-7,17,22H,2-3,8-15H2,1H3
• InChIKey: DWNLDDPEJMZUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-(piperidin-3-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[4-(piperidin-3-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[4-(3-piperidinylmethyl)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: 1
• LogD (pH = 5.5): -1.7028538
• LogD (pH = 7.4): -1.1373526
• Log P: 1.524061
• 摩尔折射率: 104.1413 cm^3
• 极化性: 40.112823 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3