8-(4-methyl-1H-pyrrole-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 672246
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]cc(c1)C)CC2)CCc1ccccc1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-16-13-18(22-14-16)19(25)23-11-8-21(9-12-23)15-24(20(26)27-21)10-7-17-5-3-2-4-6-17/h2-6,13-14,22H,7-12,15H2,1H3
• InChIKey: CKGIHHBVQDOECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1H-pyrrole-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-methyl-1H-pyrrole-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.740881
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4229145
• LogD (pH = 7.4): 2.4229145
• Log P: 2.4229145
• 摩尔折射率: 103.2414 cm^3
• 极化性: 39.256584 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.15
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4