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

• ChemBase编号: 707103
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1c[nH]cc1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C21H25N3O3/c1-27-18-4-2-3-16(11-18)14-24-15-21(12-19(24)25)6-9-23(10-7-21)20(26)17-5-8-22-13-17/h2-5,8,11,13,22H,6-7,9-10,12,14-15H2,1H3
• InChIKey: LFFJQMOHNWITGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(1H-pyrrole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(1H-pyrrole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(1H-pyrrol-3-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.708235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3578986
• LogD (pH = 7.4): 1.3578988
• Log P: 1.3578988
• 摩尔折射率: 103.3255 cm^3
• 极化性: 39.314228 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: 0.5
• LOG S: -2.31
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4